Vibration-rotation and deperturbation analysis of A2Π-X2Σ+ and B2Σ+-X2Σ+ systems of the CaI molecule

Doppler-limited laser excitation spectroscopy employing narrow-band fluorescence detection was used to obtain a rotational and vibrational analysis in the (0, 0) and (1, 1) bands of the A²Π-X²Σ⁺ system and the (4, 2) (3, 1), (0, 0), (0, 1), (1, 2), (2, 3), and (3, 4) bands of the B²Σ⁺-X²Σ⁺ system of CaI. The A and B states are deperturbed to obtain spectroscopic constants and Franck-Condon factors. Deperturbation was necessary because of the small separation of the A and B states relative to the A ～ B interaction strength and the A²Π spin-orbit splitting. The main deperturbed constants (in cm^?1) are

     

2.

Laser spectroscopy of CaBr: A²Π-X²Σ⁺ and B²Σ⁺-X²Σ⁺ systems     

P.F. Bernath  R.W. Field  B. Pinchemel  Y. Lefebvre  J. Schamps 《Journal of Molecular Spectroscopy》1981,88(1):175-193

Laser excitation spectra have been recorded for Ca⁷⁹Br and Ca⁸¹Br in the spectral region 600–630 nm. The use of a 1-m monochromator as a narrow band pass filter (1–2 cm^?1) has allowed rotational analysis of the 0-0, 1-1, and 2-2 bands of the B²Σ⁺ - X²Σ⁺ transition and the 0-0 and 1-1 bands of the A²Π - X²Σ⁺ transition. A few additional lines of the 0-1, 1-2, 1-0, and 2-1 bands of the B-X system were used to obtain band origins for vibrational analysis. The main constants for Ca⁷⁹Br are (in cm^?1):

	$\text{X}{}^2\text{Σ}{}^{\mathrm{+}}$	$\text{A}{}^2\text{Π}$	$\text{B}{}^2\text{Σ}{}^{\mathrm{+}}$
$\text{T}{}_{\mathrm{e}}$	0	15 624.67(5)	15 700.52(12)
$\text{ω}{}_{\mathrm{e}}$	238.7496(33)	241.19(7)	242.63(17)
$\text{ω}{}_{\mathrm{e}}\text{χ}{}_{\mathrm{e}}$	0.62789(64)	0.53(5) (Pekeris)	1.17(12) (Pekeris)
$\text{B}{}_{\mathrm{e}}$	0.0693254(84)	0.070460(14)	0.071572(22)
$\text{α}{}_{\mathrm{e}}\text{× 10}{}^4$	2.640(35)	2.15(10)	3.95(2)
$\text{A}{}_{\mathrm{e}}$	—	45.8968(52)	—
$\text{R}{}_{\mathrm{e}}\text{(}\text{A}\text{?}\text{)}$	2.8286(2)	2.8057(3)	2.7839(4)

     

3.

Optical-optical double-resonance spectroscopy of BaF: The E²Σ⁺ and F²Π states     

Precila C.F Ip  Peter F Bernath  Robert W Field 《Journal of Molecular Spectroscopy》1981,89(1):53-61

Sub-Doppler optical-optical double-resonance excitation spectra of BaF were recorded using two single-mode cw dye lasers. In the 30 000-cm^?1 region, the electronic states observed were E²Σ⁺ and F²Π. The latter had been previously assigned as the “F²Σ⁺” state by Fowler [Phys. Rev.59, 645–652 (1941)]. The (3, 0) and (4, 0) bands of the E²Σ⁺-B²Σ⁺ transition and the (1, 0) and (2, 0) bands of the F²Π-B²Σ⁺ transition were rotationally analyzed. The molecular constants suggest inferences about the dominant atomic orbital character of the Rydberg molecular orbitals responsible for the E²Σ⁺ and F²Π electronic states. A new electronic state, the $\text{E′}{}^2\text{Π}$, is predicted. The molecular parameters obtained (in cm^?1, 1σ uncertainty in parentheses) are

	$\text{X}{}^2\text{Σ}{}^{\mathrm{+}}$	$\text{A}{}^2\text{Π}$	$\text{B}{}^2\text{Σ}{}^{\mathrm{+}}$
$\text{T}{}_{\mathrm{e}}$	0	15 958.41 (10)	16 383.137 (6)
$\text{ω}{}_{\mathrm{e}}$	285.732 (9)	288.56 (20)	285.747 (9)
$\text{ω}{}_{\mathrm{e}}\text{χ}{}_{\mathrm{e}}$	0.840 (4)	—	0.954 (4)
$\text{B}{}_{\mathrm{e}}$	0.094466141 (30)	0.0957343 (20)	0.0965151 (20)
$\text{α}{}_{\mathrm{e}}$	0.000403551 (40)	0.0004327 (20)	0.0004483 (15)
$\text{γ}{}_{\mathrm{e}}$ (spin-rot.)	0.00301484 (50)	—	0.068767 (79)
$\text{P}{}_{\mathrm{e}}$	—	?0.066834 (64)	—
$\text{A}{}_{\mathrm{e}}$	—	59.175 (1)	—

     

4.

MRCI study of spectroscopic and molecular properties of X¹Σ_g⁺ and A¹Π_u electronic states of the C₂ radical          下载免费PDF全文

张小妞  施德恒  孙金锋  朱遵略 《中国物理 B》2011,20(4):43105-043105

The potential energy curves (PECs) of X1Σ+g and A1Πu electronic states of the C2 radical have been studied using the full valence complete active space self-consistent field (CASSCF) method followed by the highly accurate valence internally contracted multireference configuration interaction (MRCI) approach in conjunction with the aug-cc-pV6Z basis set for internuclear separations from 0.08 nm to 1.66 nm. With these PECs of the C2 radical,the spectroscopic parameters of three isotopologues ( 12C2 ,12C13C and 13C2 ) have been determined. Compared in detail with previous studies reported in the literature,excellent agreement has been found. The complete vibrational levels G(υ),inertial rotation constants B υ and centrifugal distortion constants D υ for the 12C2 ,12C13C and 13C2 isotopologues have been calculated for the first time for the X1Σ+g and A1Πu electronic states when the rotational quantum number J equals zero. The results are in excellent agreement with previous experimental data in the literature,which shows that the presented molecular constants in this paper are reliable and accurate.     

5.

Collisional Energy Transfer between Highly Vibrationally Excited CsH(X¹Σ⁺, v=15–22) and H₂          下载免费PDF全文

ZHU Dong-Hui  ZHANG Bin  SHEN Yi-Fan  DAI Kang 《中国物理快报》2011,28(9)

     

6.

Confrontation of nucleus deformation and multipole mixture parameters in (2⁺0 _n ?2⁺0₁) transitions with rotational band structure for K ^π = 0 ₂⁺ and 0 ₃⁺     

A. M. Demidov  L. I. Govor  V. A. Kurkin  I. V. Mikhailov 《Physics of Atomic Nuclei》2009,72(2):209-213

The difference of the energies of levels Δ _n = E _lev(2⁺0 _n ) − E _lev(0⁺0 _n ) at n = 1, 2, and 3 and the multipole-mixture parameter δ for (2⁺0₂−2⁺0₁) and (2⁺0₃−2⁺0₁) transitions are contrasted against the structure of the K ^π = 0₂⁺ and 0₃⁺ rotational bands that was calculated on the basis of the quasiparticle-phonon model. The values of (Δ₂ − Δ₁), (Δ₃ − Δ₁), and (Δ₂ − Δ₃) are found to correlate with the sign of the parameter δ and with the calculated structure of the K ^π = 0₂⁺ and 0₃⁺ bands. Original Russian Text ? A.M. Demidov, L.I. Govor, V.A. Kurkin, I.V. Mikhailov, 2009, published in Yadernaya Fizika, 2009, Vol. 72, No. 2, pp. 236–240.     

7.

Investigations of spectroscopic parameters and molecular constants for X¹Σ_g⁺, w³△_u, and W¹△_u electronic states of P₂ molecule          下载免费PDF全文

王杰敏  冯恒强  孙金锋  施徳恒 《中国物理 B》2012,(2):247-254

The potential energy curves （PECs） of three low-lying electronic states （X～1Σ_g～+,w～3△u,and W～1△u） of P₂ molecule are investigated using the full valence complete active space self-consistent field （CASSCF） method followed by the highly accurate valence internally contracted multireference configuration interaction （MRCI） approach in conjunction with the correlation-consistent basis set in the valence range.The PECs of the electronic states involved are modified by the Davidson correction and extrapolated to the complete basis set （CBS） limit.With these PECs,the spectroscopic parameters of the three electronic states are determined and compared in detail with the experimental data.The comparison shows that excellent agreement exists between the present results and the available experimental data.The complete vibrational states are computed for the w～3△u and W～1△u electronic states when the rotational quantum number J equals zero and the vibrational level G（v）,the inertial rotation constant Bv,and the centrifugal distortion constant Dv of the first 30 vibrational states are reported,which accord well with the experimental data.The present results show that the two-point extrapolation scheme can obviously improve the quality of spectroscopic parameters and molecular constants.     

8.

Dielectric spectroscopy of PbZr_{1 ? x}Ti_xO₃ solid solutions (0.495 ≤ x ≤ 0.51) in a temperature range of 100–300 K at frequencies from 1 × 10^?2 to 2 × 10⁷ Hz     

I. N. Andryushina  K. P. Andryushin  O. N. Razumovskaya  L. A. Shilkina  L. A. Reznichenko  Yu. I. Yurasov 《Bulletin of the Russian Academy of Sciences: Physics》2010,74(8):1127-1129

The behavior of the relative permittivity ɛ/ɛ₀ of PbZr_{1 − x} Ti _x O₃ (PZT) solid solutions (0.495 ≤ x ≤ 0.51) in the temperature range of 100–300 K at frequencies from 1 × 10⁻² to 2 × 10⁷ Hz was investigated. Diffuse, strongly relaxing maxima at T = 230−260 K (x = 0.495−0.505) and 150–160 K (x = 0.510) were observed in the PZT studied. The relaxation processes are well described by the Vogel-Fulcher law, and the dielectric spectra are approximated by the Cole-Cole formula.     

9.

Cross section and rate coefficient calculations for electron impact excitation, ionisation and dissociation of the X ¹Σ_g⁺, c ³Π_u, a ³Σ _g⁺, e ³Σ_u⁺ and B^′1Σ_u⁺ states of H₂     

R. Riahi  Ph. Teulet  Z. Ben Lakhdar  A. Gleizes 《The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics》2010,56(1):61-66

The weighted total cross section (WTCS) theory has been applied to the electron-H₂ collision to obtain excitation, ionisation and dissociation cross section and rate coefficients of the X ¹S_g⁺^{1}\!\Sigma _{g}^{+}, c ³P_u^{3}\!\Pi _{u}, a ³S_g⁺^{3}\!\Sigma _{g}^{+}, e $^{3}\!\Sigma _{u}^{+}$^{3}\!\Sigma _{u}^{+} and B^{′ 1}S_u⁺^{1}\!\Sigma _{u}^{+} states. Calculation has been performed in the temperature range 1500 K–15000 K. Rate coefficients are calculated from WTCS assuming Maxwellian energy distribution functions for electrons and heavy particles. Thermal equilibrium results are presented and fitting parameters (a, b and c) are given for each reaction rate coefficient: k(θ) = a (θ^b) exp(-c/θ).     

10.

A study of the reactions π⁺p→ K⁺∑⁺ and K⁻p→π⁻∑⁺ at 10 GeV/c     

A. Berglund  T. Buran  P.J. Carlson  C.J.S. Damerell  I. Endo  A.R. Gillman  V. Gracco  R.J. Homer  M.J. Hotchkiss  A. Lundby  M. Macri  B.N. Ratcliff  A. Santroni  T. Tso  F. Wickens  J.A. Wilson 《Physics letters. [Part B]》1975,57(1):100-104

For the first time, the reactions π⁺p→K⁺∑⁺ and K^?p→π^?∑⁺ have been studied in the same apparatus. This has been done at an adequately high momentum (10.1 GeV/c) to allow a check of the prediction of exchange degeneracy, that the differential cross sections should be converging at high energy. We have measured the cross section for momentum transfers t between t_min and t = ?0.3 (GeV/c)². We find that for both reactions the differential cross section shows an exponential fall, with no deviations right in to t =t_min (where some other experiments have shown a dip in the cross section). Furthermore, we find the magnitude of the differential cross sections to be closely similar at t = 0, with a ratio

$\text{R=}\text{(}\text{d}\text{σ}\text{d}\text{t)}{}_{\mathrm{t=0}}\text{(}\text{K}{}^{\mathrm{?}}\text{p}\text{→π}{}^{\mathrm{?}}\text{∑}{}^{\mathrm{+}}\text{)}\text{(}\text{d}\text{σ}\text{d}\text{t)}{}_{\mathrm{t=0}}\text{(π}{}^{\mathrm{+}}\text{p}\text{→}\text{K}{}^{\mathrm{+}}\text{∑}{}^{\mathrm{+}}$

However, the slope for the positive reaction is about 19% steeper than that for the negative reaction.     

11.

Magnetic susceptibility of quasi-one-dimensional Ising superantiferromagnets FeTAC and MCl₂ · 2NC₅H₅ (M = Co, Fe): Approximation with L × ∞ and L × L × ∞ chain clusters     

M. A. Yurishchev 《Journal of Experimental and Theoretical Physics》2005,101(6):1077-1090

     

12.

Physical,optical and radiative properties of CaSO₄–B₂O₃–P₂O₅ glasses doped with Sm³⁺ ions     

Y.A. Yamusa  Rosli Hussin  W.N. Wan Shamsuri 《Chinese Journal of Physics (Taipei)》2018,56(3):932-943

Trivalent rare earth ions doped borosulfophosphate glasses are in high demand owing to their several unique attributes that are advantageous for applications in diverse photonic devices. Thus, Sm³⁺ ion doped calcium sulfoborophosphate glasses with composition of 25CaSO₄–30B₂O₃–(45?x)P₂O₅–xSm₂O₃ (where x?=?0.1, 0.3, 0.5, 0.7 and 1.0 mol%) were synthesized using melt-quenching technique. X-ray diffraction confirmed the amorphous nature of the prepared glass samples. Differential thermal analyses show transition peaks for melting temperature, glass transition and crystallization temperature. The glass stability is found in the range 91?°C to 116?°C which shows increased stability with addition of Sm₂O₃ concentration. The Fourier transform infrared spectral measurements carried out showed the presence of vibration bands due to PO linkage, BO_3, BO₄, PO₄, POP, OPO, SOB, and BOB unit. Glass density showed increase in value from 2.179 to 2.251?g cm^?3 with increase in Sm₂O₃ concentration. The direct, indirect band gap and Urbach energy calculated were found to be within 4.368–4.184?eV, 3.641–3.488?eV and 0.323–0.282?eV energy ranges, respectively. The absorption spectra revealed ten prominent peaks centered at 365, 400, 471, 941, 1075, 1228, 1375, 1477, 1528 and 1597?nm corresponding to ⁴D_3/2,⁶H_5/2→⁴I_11/2,⁶P_3/2, ⁶F_11/2, ⁶F_9/2, ⁶F_7/2, ⁶F_5/2, ⁶F_3/2, ⁶H_15/2 and ⁶F_1/2 transitions respectively. Photoluminescence spectra monitored at the excitation of 398?nm exhibits four emission bands positioned at 559, 596,643 and 709?nm corresponding to ⁴G_5/2→⁶H_5/2, ⁶H_7/2, ⁶H_9/2 and ⁶H_11/2 transitions respectively. The nephelauxetic parameters calculated showed good influence on the local environment within the samarium ions site and the state of the SmO bond. The Judd–Ofelt intensity parameters calculated for all glass samples revealed that Ω_6?>?Ω_4?>?Ω₂. The emission cross-section and the branching ratios values obtained for ⁴G_5/2→⁶H_7/2 transition indicate its suitability for LEDs and solid-state laser application.     

13.

Deexcitation of K ^π = 0 ₂⁺ , 0 ₃⁺ , and 2^1/+ levels by M 1 transitions in nonspherical even-even nuclei     

A. M. Demidov  L. I. Govor  V. A. Kurkin  I. V. Mikhailov 《Physics of Atomic Nuclei》2009,72(2):201-208

The signs of the experimental values of the multipole-mixture parameters δ are compared with the signs of ℛ = Σa _i μ _i for (2⁺0₂−2⁺0₁) and (2⁺0₃−2⁺0₁) transitions and with the signs of = Σa _i [(μ _i + μ _kν ) or (μ _kπ − 1/2)] for (2⁺2₁−2⁺0₁) transitions in nonspherical even-even nuclei, where a _i is the contribution of the ith pair of quasiparticles to the wave function for 2⁺0₂, 2⁺0₃, and 2⁺2₁ single-phonon states according to the quasiparticle-phonon model and μ is the magnetic moment for the corresponding Nilsson state. Original Russian Text ? A.M. Demidov, L.I. Govor, V.A. Kurkin, I.V. Mikhailov, 2009, published in Yadernaya Fizika, 2009, Vol. 72, No. 2, pp. 228–235.     

14.

Ar⁺ laser-induced fluorescence spectra of Cs₂: The E¹Σ_u⁺ and (1) ¹Π_g electronic states     

C. Amiot  C. Crépin  J. Vergès 《Journal of Molecular Spectroscopy》1984,107(1):28-47

Laser-induced fluorescence of Cs₂ molecules in the infrared (1.15–2.5 μm) and the visible (505–545 nm) regions has been observed using several excitation wavelengths from an argonion laser. Accurate molecular constants and potential energy curves for the pumped E¹Σ_u⁺ state and the first excited gerade ¹Π state are derived from more than 1300 fluorescence lines precisely measured with a high-resolution Fourier transform interferometer. The main molecular constants for the states are

	$\text{v′}{}_{\mathrm{E}}$	$\text{E}{}^2\text{Σ}{}^{\mathrm{+}}$	$\text{v′}{}_{\mathrm{F}}$	$\text{F}{}^2\text{Π}$
$\text{T}{}_{\mathrm{v\prime 0}}$	3	29 767.32(1)	1	29 997.29(1)
$\text{Δ}\text{G}{}_{\mathrm{<mtext>v\prime \; +\; </mtext><mtext>1</mtext><mtext>2</mtext>}}$	3	522.841(27)	1	522.553(2)
$\text{B}{}_{\mathrm{e}}$		0.22990(22)		0.22931(8)
$\text{α}{}_{\mathrm{e}}$		0.00113(14)		0.00108(2)
$\text{A}{}_{\mathrm{v\prime }}$			1	56.9840(12)
$\text{p}{}_{\mathrm{v\prime }}$			1	?0.02426(6)
$\text{γ}{}_{\mathrm{v\prime }}$	3	?0.17367(46)

     

15.

Peculiarities of the anisotropy of cosmic rays with E₀ ≥ 10¹⁹ eV from Yakutsk EAS array data     

A. V. Glushkov 《Journal of Experimental and Theoretical Physics》2009,109(5):770-774

The arrival directions of primary cosmic ray particles with energies E ₀ ≥ 10¹⁹ eV and zenith angles θ ≤ 60° recorded on the Yakutsk array over the period 1974–2009 are analyzed. These events separated by different time intervals are shown to have different global anisotropies.     

16.

Preparation and Characterization of Storage and Emission Functional Material of Chlorine Anion: [Ca₂₄Al₂₈O₆₄]⁴⁺·(Cl^-)_3.80(O^2-)_0.10     

孙剑秋  宋崇富  宁珅  林少斌  李全新 《化学物理学报》2009,22(4):417-422

通过碳酸钙、γ-三氧化二铝、氯化钙在氯气/氩气混合气气氛下的固态反应制备了一种氯负离子存储-发射功能材料[Ca₂₄Al₂₈O₆₄]⁴⁺·(Cl^-)_3.80(O^2-)_0.10(C12A7-Cl^-)．通过离子色谱、电子顺磁共振、拉曼光谱验证,C12A7-Cl^-材料中存储的负离子主要是氯负离子,浓度为(2.21±0.24)×10²¹ cm^-3,此外还有小部分的氧二价负离子、氧负离子、氧分子负离子．这与通过飞行时间质谱得到的结果一致：从C12A7-Cl^-材料表面发射出的负离子主要是氯负离子(大约90%),还有小部分的氧负离子和电子．材料结构和表观变化分别由X射线衍射和场发射扫描电子显微镜表征     

17.

Kinetics of formation of O₂(¹Σ) molecules in reactions involving excited O₂(¹Δ) oxygen molecules and I(²P_1/2) iodine atoms     

M. V. Zagidullin  N. A. Khvatov  M. S. Malyshev 《Russian Journal of Physical Chemistry B, Focus on Physics》2011,5(6):969-973

The results of our experimental study of the kinetics of formation of O₂(¹Σ) molecules in energy-exchange reactions O₂(¹Δ) + I(⁵ p,² P _1/2) and O₂(a,¹Δ) + O₂(a,¹Δ) are presented. The ratio of rate constants was obtained for these reactions (4800 ± 300). Setting the rate constant of the deactivation of O₂(¹Σ) molecules on CO₂ molecules at 4.1 · 10^–13 cm³/s, we evaluated the rate constants for these reactions at a temperature of approximately 330 K: (1.7 ± 0.2) · 10⁻¹³ and (3.6 ± 0.5) · 10⁻¹⁷ cm³/s, respectively.     

18.

Structures, stabilities, aromaticity, and electronic properties of C₆₆ fullerene isomers, anions (C₆₆^2?, C₆₆^4?, C₆₆^6?), and metallofullerenes (Sc₂@C₆₆)     

Yan-Hong Cui  Wei Quan Tian  Ji-Kang Feng  De-Li Chen 《Journal of nanoparticle research》2010,12(2):429-438

Among all the 4478 classical isomers of C₆₆, C₆₆(C _s :0060) with the lowest number of pentagon–pentagon fusions was predicted to be the most stable isomer, followed by isomers C₆₆(C _2v :0011) and C₆₆(C ₂:0083). The infrared spectra and aromaticity of the most stable isomers were predicted. The relative stabilities of C₆₆ isomers change with charges or doping of metals. The structures and relative stabilities of the most stable metallofullerenes were delineated and compared with experiment. Sc₂@C₆₆(C ₂:0083) was predicted to be the most stable metallofullerene, although Sc₂@C₆₆(C _2v :0011) was observed. Charge-transfer from Sc₂ to the fused pentagons and the bonding between these two moieties significantly decrease the strain energies caused by the pair of fused pentagons thereby stabilizing the fullerene cage.     

19.

Analysis of Ω_b^? (bss) and Ω_c⁰ (css) with QCD sum rules     

Zhi-Gang Wang 《The European Physical Journal C - Particles and Fields》2009,61(2):321-329

We calculate the masses and the pole residues of the heavy baryons Ω _c ⁰(css) and Ω _b ⁻(bss) with the QCD sum rules. The numerical values  GeV (or  GeV) and  GeV (or  GeV) are in good agreement with the experimental data.     

20.

Theoretical investigations of the local distortion and electron paramagnetic resonance parameter for CdCl₂:V²⁺ and CsMgX₃:V_<sup>2+（X=Cl,Br） systems          下载免费PDF全文

李成刚  邝小渝  段美玲  张彩霞  柴瑞鹏 《中国物理 B》2010,(6):463-470

This paper systematically investigates the local distortion and electron paramagnetic resonance (EPR) parameter for CdCl 2 :V 2+ and CsMgX 3 :V 2+ (X=Cl, Br) systems on the basis of the complete energy matrix, in which not only the contributions due to the spin–orbit coupling of the central ions but also that of the ligands are considered. To describe the difference of overlapping between d-orbits and p orbit, two spin–orbit coupling coefficients are introduced. By simulating the crystal field parameter and EPR parameter, the local distortion parameters are studied and the relationships between the EPR parameter and the spin–orbit coupling coefficients as well as divergent parameter are discussed. These results show that the local structures exhibit compression distortion for CdCl 2 :V 2+ and elongation distortions for CsMgX 3 :V 2+ (X=Cl, Br), respectively. It notes that the empirical formula R ≈ R H + (r i-r h )/2 is not suitable for CdCl 2 :V 2+ and CsMgX 3 :V 2+ (X=Cl, Br) systems. The contributions of ligand to spin–orbit coupling interaction cannot be neglected for strong covalent systems, especially for V 2+ doped in CsMgBr 3 :V 2+ .     

	$\text{T}{}_{\mathrm{e}}\text{(}\text{cm}{}^{\mathrm{?1}}\text{)}$	$\text{ω}{}_{\mathrm{e}}\text{(}\text{cm}{}^{\mathrm{?1}}\text{)}$	$\text{B}{}_{\mathrm{e}}\text{(}\text{cm}{}^{\mathrm{?1}}\text{)}$	$\text{R}{}_{\mathrm{e}}\text{(}\text{A}\text{?}\text{)}$
$\text{E}{}^1\text{Σ}{}_{\mathrm{u}}{}^{\mathrm{+}}$	20195.23	29.10	0.00891	5.340733
(1) ${}^1\text{Π}{}_{\mathrm{g}}$	13913.42	18.44	0.00781	5.697722

Laser spectroscopy of CaBr: A2Π-X2Σ+ and B2Σ+-X2Σ+ systems

Laser excitation spectra have been recorded for Ca⁷⁹Br and Ca⁸¹Br in the spectral region 600–630 nm. The use of a 1-m monochromator as a narrow band pass filter (1–2 cm^?1) has allowed rotational analysis of the 0-0, 1-1, and 2-2 bands of the B²Σ⁺ - X²Σ⁺ transition and the 0-0 and 1-1 bands of the A²Π - X²Σ⁺ transition. A few additional lines of the 0-1, 1-2, 1-0, and 2-1 bands of the B-X system were used to obtain band origins for vibrational analysis. The main constants for Ca⁷⁹Br are (in cm^?1):

Optical-optical double-resonance spectroscopy of BaF: The E2Σ+ and F2Π states

Sub-Doppler optical-optical double-resonance excitation spectra of BaF were recorded using two single-mode cw dye lasers. In the 30 000-cm^?1 region, the electronic states observed were E²Σ⁺ and F²Π. The latter had been previously assigned as the “F²Σ⁺” state by Fowler [Phys. Rev.59, 645–652 (1941)]. The (3, 0) and (4, 0) bands of the E²Σ⁺-B²Σ⁺ transition and the (1, 0) and (2, 0) bands of the F²Π-B²Σ⁺ transition were rotationally analyzed. The molecular constants suggest inferences about the dominant atomic orbital character of the Rydberg molecular orbitals responsible for the E²Σ⁺ and F²Π electronic states. A new electronic state, the $\text{E′}{}^2\text{Π}$, is predicted. The molecular parameters obtained (in cm^?1, 1σ uncertainty in parentheses) are

MRCI study of spectroscopic and molecular properties of X1Σg+ and A1Πu electronic states of the C2 radical

The potential energy curves (PECs) of X1Σ+g and A1Πu electronic states of the C2 radical have been studied using the full valence complete active space self-consistent field (CASSCF) method followed by the highly accurate valence internally contracted multireference configuration interaction (MRCI) approach in conjunction with the aug-cc-pV6Z basis set for internuclear separations from 0.08 nm to 1.66 nm. With these PECs of the C2 radical,the spectroscopic parameters of three isotopologues ( 12C2 ,12C13C and 13C2 ) have been determined. Compared in detail with previous studies reported in the literature,excellent agreement has been found. The complete vibrational levels G(υ),inertial rotation constants B υ and centrifugal distortion constants D υ for the 12C2 ,12C13C and 13C2 isotopologues have been calculated for the first time for the X1Σ+g and A1Πu electronic states when the rotational quantum number J equals zero. The results are in excellent agreement with previous experimental data in the literature,which shows that the presented molecular constants in this paper are reliable and accurate.     

Confrontation of nucleus deformation and multipole mixture parameters in (2+0 n ?2+01) transitions with rotational band structure for K π = 0 2+ and 0 3+

The difference of the energies of levels Δ _n = E _lev(2⁺0 _n ) − E _lev(0⁺0 _n ) at n = 1, 2, and 3 and the multipole-mixture parameter δ for (2⁺0₂−2⁺0₁) and (2⁺0₃−2⁺0₁) transitions are contrasted against the structure of the K ^π = 0₂⁺ and 0₃⁺ rotational bands that was calculated on the basis of the quasiparticle-phonon model. The values of (Δ₂ − Δ₁), (Δ₃ − Δ₁), and (Δ₂ − Δ₃) are found to correlate with the sign of the parameter δ and with the calculated structure of the K ^π = 0₂⁺ and 0₃⁺ bands. Original Russian Text ? A.M. Demidov, L.I. Govor, V.A. Kurkin, I.V. Mikhailov, 2009, published in Yadernaya Fizika, 2009, Vol. 72, No. 2, pp. 236–240.     

Investigations of spectroscopic parameters and molecular constants for X1Σg+, w3△u, and W1△u electronic states of P2 molecule

The potential energy curves （PECs） of three low-lying electronic states （X～1Σ_g～+,w～3△u,and W～1△u） of P₂ molecule are investigated using the full valence complete active space self-consistent field （CASSCF） method followed by the highly accurate valence internally contracted multireference configuration interaction （MRCI） approach in conjunction with the correlation-consistent basis set in the valence range.The PECs of the electronic states involved are modified by the Davidson correction and extrapolated to the complete basis set （CBS） limit.With these PECs,the spectroscopic parameters of the three electronic states are determined and compared in detail with the experimental data.The comparison shows that excellent agreement exists between the present results and the available experimental data.The complete vibrational states are computed for the w～3△u and W～1△u electronic states when the rotational quantum number J equals zero and the vibrational level G（v）,the inertial rotation constant Bv,and the centrifugal distortion constant Dv of the first 30 vibrational states are reported,which accord well with the experimental data.The present results show that the two-point extrapolation scheme can obviously improve the quality of spectroscopic parameters and molecular constants.     

Dielectric spectroscopy of PbZr1 ? xTixO3 solid solutions (0.495 ≤ x ≤ 0.51) in a temperature range of 100–300 K at frequencies from 1 × 10?2 to 2 × 107 Hz

The behavior of the relative permittivity ɛ/ɛ₀ of PbZr_{1 − x} Ti _x O₃ (PZT) solid solutions (0.495 ≤ x ≤ 0.51) in the temperature range of 100–300 K at frequencies from 1 × 10⁻² to 2 × 10⁷ Hz was investigated. Diffuse, strongly relaxing maxima at T = 230−260 K (x = 0.495−0.505) and 150–160 K (x = 0.510) were observed in the PZT studied. The relaxation processes are well described by the Vogel-Fulcher law, and the dielectric spectra are approximated by the Cole-Cole formula.     

Cross section and rate coefficient calculations for electron impact excitation, ionisation and dissociation of the X 1Σg+, c 3Πu, a 3Σ g+, e 3Σu+ and B′1Σu+ states of H2

The weighted total cross section (WTCS) theory has been applied to the electron-H₂ collision to obtain excitation, ionisation and dissociation cross section and rate coefficients of the X ¹S_g⁺^{1}\!\Sigma _{g}^{+}, c ³P_u^{3}\!\Pi _{u}, a ³S_g⁺^{3}\!\Sigma _{g}^{+}, e $^{3}\!\Sigma _{u}^{+}$^{3}\!\Sigma _{u}^{+} and B^{′ 1}S_u⁺^{1}\!\Sigma _{u}^{+} states. Calculation has been performed in the temperature range 1500 K–15000 K. Rate coefficients are calculated from WTCS assuming Maxwellian energy distribution functions for electrons and heavy particles. Thermal equilibrium results are presented and fitting parameters (a, b and c) are given for each reaction rate coefficient: k(θ) = a (θ^b) exp(-c/θ).     

A study of the reactions π+p→ K+∑+ and K−p→π−∑+ at 10 GeV/c

For the first time, the reactions π⁺p→K⁺∑⁺ and K^?p→π^?∑⁺ have been studied in the same apparatus. This has been done at an adequately high momentum (10.1 GeV/c) to allow a check of the prediction of exchange degeneracy, that the differential cross sections should be converging at high energy. We have measured the cross section for momentum transfers t between t_min and t = ?0.3 (GeV/c)². We find that for both reactions the differential cross section shows an exponential fall, with no deviations right in to t =t_min (where some other experiments have shown a dip in the cross section). Furthermore, we find the magnitude of the differential cross sections to be closely similar at t = 0, with a ratio

$\text{R=}\text{(}\text{d}\text{σ}\text{d}\text{t)}{}_{\mathrm{t=0}}\text{(}\text{K}{}^{\mathrm{?}}\text{p}\text{→π}{}^{\mathrm{?}}\text{∑}{}^{\mathrm{+}}\text{)}\text{(}\text{d}\text{σ}\text{d}\text{t)}{}_{\mathrm{t=0}}\text{(π}{}^{\mathrm{+}}\text{p}\text{→}\text{K}{}^{\mathrm{+}}\text{∑}{}^{\mathrm{+}}$

However, the slope for the positive reaction is about 19% steeper than that for the negative reaction.     

Physical,optical and radiative properties of CaSO4–B2O3–P2O5 glasses doped with Sm3+ ions

Trivalent rare earth ions doped borosulfophosphate glasses are in high demand owing to their several unique attributes that are advantageous for applications in diverse photonic devices. Thus, Sm³⁺ ion doped calcium sulfoborophosphate glasses with composition of 25CaSO₄–30B₂O₃–(45?x)P₂O₅–xSm₂O₃ (where x?=?0.1, 0.3, 0.5, 0.7 and 1.0 mol%) were synthesized using melt-quenching technique. X-ray diffraction confirmed the amorphous nature of the prepared glass samples. Differential thermal analyses show transition peaks for melting temperature, glass transition and crystallization temperature. The glass stability is found in the range 91?°C to 116?°C which shows increased stability with addition of Sm₂O₃ concentration. The Fourier transform infrared spectral measurements carried out showed the presence of vibration bands due to PO linkage, BO_3, BO₄, PO₄, POP, OPO, SOB, and BOB unit. Glass density showed increase in value from 2.179 to 2.251?g cm^?3 with increase in Sm₂O₃ concentration. The direct, indirect band gap and Urbach energy calculated were found to be within 4.368–4.184?eV, 3.641–3.488?eV and 0.323–0.282?eV energy ranges, respectively. The absorption spectra revealed ten prominent peaks centered at 365, 400, 471, 941, 1075, 1228, 1375, 1477, 1528 and 1597?nm corresponding to ⁴D_3/2,⁶H_5/2→⁴I_11/2,⁶P_3/2, ⁶F_11/2, ⁶F_9/2, ⁶F_7/2, ⁶F_5/2, ⁶F_3/2, ⁶H_15/2 and ⁶F_1/2 transitions respectively. Photoluminescence spectra monitored at the excitation of 398?nm exhibits four emission bands positioned at 559, 596,643 and 709?nm corresponding to ⁴G_5/2→⁶H_5/2, ⁶H_7/2, ⁶H_9/2 and ⁶H_11/2 transitions respectively. The nephelauxetic parameters calculated showed good influence on the local environment within the samarium ions site and the state of the SmO bond. The Judd–Ofelt intensity parameters calculated for all glass samples revealed that Ω_6?>?Ω_4?>?Ω₂. The emission cross-section and the branching ratios values obtained for ⁴G_5/2→⁶H_7/2 transition indicate its suitability for LEDs and solid-state laser application.     

Deexcitation of K π = 0 2+ , 0 3+ , and 21/+ levels by M 1 transitions in nonspherical even-even nuclei

The signs of the experimental values of the multipole-mixture parameters δ are compared with the signs of ℛ = Σa _i μ _i for (2⁺0₂−2⁺0₁) and (2⁺0₃−2⁺0₁) transitions and with the signs of = Σa _i [(μ _i + μ _kν ) or (μ _kπ − 1/2)] for (2⁺2₁−2⁺0₁) transitions in nonspherical even-even nuclei, where a _i is the contribution of the ith pair of quasiparticles to the wave function for 2⁺0₂, 2⁺0₃, and 2⁺2₁ single-phonon states according to the quasiparticle-phonon model and μ is the magnetic moment for the corresponding Nilsson state. Original Russian Text ? A.M. Demidov, L.I. Govor, V.A. Kurkin, I.V. Mikhailov, 2009, published in Yadernaya Fizika, 2009, Vol. 72, No. 2, pp. 228–235.     

Ar+ laser-induced fluorescence spectra of Cs2: The E1Σu+ and (1) 1Πg electronic states

Laser-induced fluorescence of Cs₂ molecules in the infrared (1.15–2.5 μm) and the visible (505–545 nm) regions has been observed using several excitation wavelengths from an argonion laser. Accurate molecular constants and potential energy curves for the pumped E¹Σ_u⁺ state and the first excited gerade ¹Π state are derived from more than 1300 fluorescence lines precisely measured with a high-resolution Fourier transform interferometer. The main molecular constants for the states are

Peculiarities of the anisotropy of cosmic rays with E0 ≥ 1019 eV from Yakutsk EAS array data

The arrival directions of primary cosmic ray particles with energies E ₀ ≥ 10¹⁹ eV and zenith angles θ ≤ 60° recorded on the Yakutsk array over the period 1974–2009 are analyzed. These events separated by different time intervals are shown to have different global anisotropies.     

Preparation and Characterization of Storage and Emission Functional Material of Chlorine Anion: [Ca24Al28O64]4+·(Cl-)3.80(O2-)0.10

通过碳酸钙、γ-三氧化二铝、氯化钙在氯气/氩气混合气气氛下的固态反应制备了一种氯负离子存储-发射功能材料[Ca₂₄Al₂₈O₆₄]⁴⁺·(Cl^-)_3.80(O^2-)_0.10(C12A7-Cl^-)．通过离子色谱、电子顺磁共振、拉曼光谱验证,C12A7-Cl^-材料中存储的负离子主要是氯负离子,浓度为(2.21±0.24)×10²¹ cm^-3,此外还有小部分的氧二价负离子、氧负离子、氧分子负离子．这与通过飞行时间质谱得到的结果一致：从C12A7-Cl^-材料表面发射出的负离子主要是氯负离子(大约90%),还有小部分的氧负离子和电子．材料结构和表观变化分别由X射线衍射和场发射扫描电子显微镜表征     

Kinetics of formation of O2(1Σ) molecules in reactions involving excited O2(1Δ) oxygen molecules and I(2P1/2) iodine atoms

The results of our experimental study of the kinetics of formation of O₂(¹Σ) molecules in energy-exchange reactions O₂(¹Δ) + I(⁵ p,² P _1/2) and O₂(a,¹Δ) + O₂(a,¹Δ) are presented. The ratio of rate constants was obtained for these reactions (4800 ± 300). Setting the rate constant of the deactivation of O₂(¹Σ) molecules on CO₂ molecules at 4.1 · 10^–13 cm³/s, we evaluated the rate constants for these reactions at a temperature of approximately 330 K: (1.7 ± 0.2) · 10⁻¹³ and (3.6 ± 0.5) · 10⁻¹⁷ cm³/s, respectively.     

Structures, stabilities, aromaticity, and electronic properties of C66 fullerene isomers, anions (C662?, C664?, C666?), and metallofullerenes (Sc2@C66)

Among all the 4478 classical isomers of C₆₆, C₆₆(C _s :0060) with the lowest number of pentagon–pentagon fusions was predicted to be the most stable isomer, followed by isomers C₆₆(C _2v :0011) and C₆₆(C ₂:0083). The infrared spectra and aromaticity of the most stable isomers were predicted. The relative stabilities of C₆₆ isomers change with charges or doping of metals. The structures and relative stabilities of the most stable metallofullerenes were delineated and compared with experiment. Sc₂@C₆₆(C ₂:0083) was predicted to be the most stable metallofullerene, although Sc₂@C₆₆(C _2v :0011) was observed. Charge-transfer from Sc₂ to the fused pentagons and the bonding between these two moieties significantly decrease the strain energies caused by the pair of fused pentagons thereby stabilizing the fullerene cage.     

Analysis of Ωb? (bss) and Ωc0 (css) with QCD sum rules

We calculate the masses and the pole residues of the heavy baryons Ω _c ⁰(css) and Ω _b ⁻(bss) with the QCD sum rules. The numerical values  GeV (or  GeV) and  GeV (or  GeV) are in good agreement with the experimental data.     

Theoretical investigations of the local distortion and electron paramagnetic resonance parameter for CdCl2:V2+ and CsMgX3:V<sup>2+（X=Cl,Br） systems

This paper systematically investigates the local distortion and electron paramagnetic resonance (EPR) parameter for CdCl 2 :V 2+ and CsMgX 3 :V 2+ (X=Cl, Br) systems on the basis of the complete energy matrix, in which not only the contributions due to the spin–orbit coupling of the central ions but also that of the ligands are considered. To describe the difference of overlapping between d-orbits and p orbit, two spin–orbit coupling coefficients are introduced. By simulating the crystal field parameter and EPR parameter, the local distortion parameters are studied and the relationships between the EPR parameter and the spin–orbit coupling coefficients as well as divergent parameter are discussed. These results show that the local structures exhibit compression distortion for CdCl 2 :V 2+ and elongation distortions for CsMgX 3 :V 2+ (X=Cl, Br), respectively. It notes that the empirical formula R ≈ R H + (r i-r h )/2 is not suitable for CdCl 2 :V 2+ and CsMgX 3 :V 2+ (X=Cl, Br) systems. The contributions of ligand to spin–orbit coupling interaction cannot be neglected for strong covalent systems, especially for V 2+ doped in CsMgBr 3 :V 2+ .