Rotational Analysis of the B2Σ+-X2Σ+ Bands of 12C18O+

The emission spectrum of the B²Σ⁺-X²Σ⁺ (First Negative) system of the molecular ion ¹²C¹⁸O⁺ have been photographed at a resolution sufficient to observe the spin splitting of the lines with N > 18. Four bands, 0-1, 0-3, 1-4 and 2-5, have been rotationally analyzed and the molecular constants of the B²Σ⁺ , v = 0,1, 2 and X²Σ⁺ , v =1, 3, 4, 5 have been obtained.     

A study of the ground states of CaC2H2+,CaC2D2+ and CaC2H4+

1　ＩＮＴＲＯＤＵＣＴＩＯＮＭｅｔａｌ ｉｏｎｅｌｅｃｔｒｏｓｔａｔｉｃｉｎｔｅｒａｔｉｏｎｓａｒｅｎｕｍｅｒｏｕｓｉｎｃｈｅｍｉｃａｌｓｙｓｔｅｍｓａｎｄｈａｖｅｂｅｅｎｓｔｕｄｉｅｄｅｘｔｅｎｓｉｖｅｌｙ[1～ 15] .Ｓｐｅｃｉｆｉｃａｌｌｙ ,ｍｅｔａｌ ｃ     

Rotational Analysis of the 1–4 Band of the B 2Σ+–X 2Σ+ System of 14C16O+

ABSTRACT

High-resolution emission spectrum of the 1–4 band of the B ²Σ⁺–X ²Σ⁺ transition of ¹⁴C¹⁶O⁺ was observed for the first time by conventional emission spectroscopy. The band spectrum was excited in a water-cooled Geissler lamp filled with commercial gaseous carbon monoxide enriched in about 80% of the radiocarbon ¹⁴C. A rotational analysis has been carried out and obtained molecular constants have been merged with previously published data for the B ²Σ⁺–A ²Π_i and A ²Π_i–X ²Σ⁺ transitions. The principal equilibrium constants for the ground X ²Σ⁺ state obtained from this work are ω_e = 2121.7726(98), ω_e x _e = 13.9055(27), B _e = 1.815290(30), α_e = 1.6594(33) × 10^?2, and γ_e = ? 0.377(73) × 10^?4 cm^?1. Also, presently known experimental equilibrium molecular constants of the X ²Σ⁺ states of the CO⁺ isotopic molecules are summarized and isotopic dependence of the B _e and ω _e constants is discussed.     

The physics of 2 ≠ 1 + 1

One of the most surprising consequences of quantum mechanics is the entanglement of two or more distant particles. In an entangled EPR two-particle system, the value of the momentum (position) for neither single subsystem is determined. However, if one of the subsystems is measured to have a certain momentum (position), the other subsystem is determined to have a unique corresponding value, despite the distance between them. This peculiar behavior of an entangled quantum system has surprisingly been observed experimentally in two-photon temporal and spatial correlation measurements, such as “ghost” interference and “ghost” imaging. This article addresses the fundamental concerns behind these experimental observations and to explore the nonclassical nature of two-photon superposition by emphasizing the physics of 2 ≠ 1 + 1.     

High-resolution laser excitation spectroscopy: Analysis of the B2Σ+-X2Σ+ system of CaCl

Single-mode cw dye laser excitation spectra of the (0, 0), (1, 1), and (2, 2) bands of the B²Σ⁺-X²Σ⁺ system of CaCl have been observed and assigned. Some 300 independent photo-luminescence spectra have been used in making the rotational assignment and demonstrate the power of the technique of line-by-line analysis in unraveling complex spectra. Spectroscopic constants (cm^?1) obtained from a weighted least squares fit of the data are given below. Numbers in parentheses refer to 95% confidence limits in the last digit.

     

9.

Photoluminescence properties of Eu2+–Mn2+ codoped Ca-α-SiAlON phosphors     

Yu-qiang Zhang  Xue-jian Liu  Zheng-ren Huang  Jian Chen  Yan Yang 《Journal of luminescence》2012,132(10):2561-2565

Eu²⁺–Mn²⁺ codoped Ca-α-SiAlON phosphors, Ca_0.736?ySi_9.6Al_2.4O_0.8N_15.2:0.064 Eu²⁺, yMn²⁺, were firstly synthesized by the high temperature solid state reaction method. The effects of doped Eu²⁺ and Eu²⁺–Mn²⁺ concentrations on the photoluminescence properties of the as-prepared phosphors were investigated systematically. Powder X-ray diffraction shows that pure Ca-α-SiAlON phase is synthesized after sintering at 1700 °C for 2 h under 0.5 MPa N₂ atmosphere. The excitation spectra of Eu²⁺-doped Ca-α-SiAlON phosphors are characterized by two dominant bands centered at 286 nm and 395 nm, respectively. The photoluminescent spectrum of Eu²⁺-doped Ca-α-SiAlON phosphor exhibits an intense emission band centered at 580 nm due to the allowed 4f ⁶5d→4f ⁷ transition of Eu²⁺, showing that the phosphor is a good candidate for creating white light when coupled to a blue LED chip. The intensities of both excitation and emission spectra monotonously decrease with the increment of codoped Mn²⁺ content (i.e. y value), indicating that energy transfer between Eu²⁺ and Mn²⁺ is inefficient in the case of Eu²⁺–Mn²⁺ codoped Ca-α-SiAlON phosphors.     

10.

Molecule opacities of X~2Σ~+, A~2Π, and B~2Σ~+ states of CS~+          下载免费PDF全文

《中国物理 B》2019,(5)

Carbon sulfide cation(CS~+) plays a dominant role in some astrophysical atmosphere environments. In this work, the rovibrational transition lines are computed for the lowest three electronic states, in which the internally contracted multireference configuration interaction approach(MRCI) with Davison size-extensivity correction(+Q) is employed to calculate the potential curves and dipole moments, and then the vibrational energies and spectroscopic constants are extracted. The Frank–Condon factors are calculated for the bands of X~2~+Σ~+–A~2Π and X~2Σ~+–B~2Σ~+systems, and the band of X~2Σ~+–A~2Π is in good agreement with the available experimental results. Transition dipole moments and the radiative lifetimes of the low-lying three states are evaluated. The opacities of the CS~+ molecule are computed at different temperatures under the pressure of 100 atms. It is found that as temperature increases, the band systems associated with different transitions for the three states become dim because of the increased population on the vibrational states and excited electronic states at high temperature.     

11.

Radiative lifetime measurements of vibrational levels of Cl2 + A 2Π u     

R.P. Tuckett  J.F.M. Aarts  H. van Lonkhuyzen 《Molecular physics》2013,111(4):845-855

The radiative lifetimes of several vibrational levels of Cl₂ ⁺ A ²Π _u are measured by a novel technique. A uniform electric field extracts the ions from the observation region of a spectrometer, and the decrease of fluorescence signal as a function of the electric field strength is measured to obtain the radiative lifetime. Measurements are made on 20 different vibronic bands of the Cl₂ ⁺ A ²Π _u -X ²Π _g system, and the results are compared with other methods. An attempt is made to correlate the results with the highly perturbed spectroscopic nature of the A ²Π _u electronic state.     

12.

Analysis of the bands of the B2Σ+-X2Σ+ transition in 12C16O+ and 13C16O+     

《Journal of Molecular Spectroscopy》1987,125(1):54-65

The First Negative bands of ¹²C¹⁶O⁺ and ¹³C¹⁶O⁺, in the spectral region 40 000–46 000 cm⁻¹, have been photographed at a resolution sufficient to resolve the spin-doubled components. These data for ¹²C¹⁶O⁺, along with previously reported data of the same transitions, as well as microwave transitions of ¹²C¹⁶O⁺ in the ground state, have been explicitly included in a least-squares fit to determine the most precise set of molecular constants to date for the B²Σ⁺ and X²Σ⁺ states of ¹²C¹⁶O⁺. Furthermore, we report a rotational analysis of the First Negative bands of ¹³C¹⁶O⁺ for the first time. Several molecular constants characterizing ¹³C¹⁶O⁺ in the B²Σ⁺ and the X²Σ⁺ states, including spin-doubling parameters, have been determined.     

13.

Isotopic Effects on Stereodynamics of the C~+ + H_2→CH~+ + H Reaction     

《理论物理通讯》2017,(5)

The effects of isotope substitution on stereodynamic properties for the reactions C~+ + H_2/HD/HT →CH~+ + H/D/T have been studied applying a quasi classical trajectory method occurring on the new ground state CH_2~+ potential energy surface [J. Chem. Phys. 142(2015) 124302]. In the center of mass coordinates applying the quasi classical trajectory method to investigate the orientation and the alignment of the product molecule. Differential cross section and three angle distribution functions P(θ_r), P(ф_r), P(θ_r, ф_r) on the potential energy surface that fixed the collision energy with a value is 40 kcal/mol have been studied. The isotope effect becomes more and more important with the reagent molecules H_2 changing into HD and HT. P(θ_r, ф_r) as the joint probability density function of both polar angles θ_r and ф_r, which can illustrate more detailed dynamics information. The isotope effect is obvious influence on the properties of stereodynamics in the reactions of C~+ + H_2/HD/HT → CH~+ + H/D/T.     

14.

EPR study of Mn2+ doped nanocrystalline PbF2     

P.?Thangadurai  S.?RamasamyEmail author  T. K.?Kundu  P. T.?Manoharan 《The European Physical Journal B - Condensed Matter and Complex Systems》2005,44(4):447-454

Nanocrystalline samples of PbF2 doped with 0.05, 0.1, 0.4 and 1 mol% Mn2+, used as paramagnetic probe, were prepared by inert gas condensation technique. All the samples were vacuum annealed at different temperatures to get different grain sizes. The X-ray diffraction studies showed the dominant content of -PbF2 phase with a fractional quantity of -PbF2. Thermal stability and sublattice melting were studied by TGA and DSC respectively. EPR measurements were made on all these samples at 77 and 300 K. The EPR spectra of all samples were found to contain well resolved sextet arising from the Mn2+ ions that occupied the cubic sites of Pb2+ ion of PbF2 lattice. The lower concentration of the Mn2+ ions (0.05 and 0.1 mol%) clearly monitored the Pb2+ environment in the PbF2 lattice. The 0.4 mol% showed the presence of only the cubic sites with a minor concentration of the orthorhombic sites. The spectra corresponding to 1 mol% Mn2+ clearly showed two different components. The isotropic nature of the 1 mol% as-prepared sample implied that there was no cluster formation and hence this EPR spectrum was taken as the single ion spectrum. The annealed samples contain two spectral components; one is from the isolated single ions and the other one from the Mn2+ clusters. The spectral component of Mn2+ clusters was obtained by subtracting the spectrum for the as-prepared sample for the spectra of annealed samples. The extracted cluster phase spectra and the pure spectrum from the as-prepared sample were then combined to simulate the entire set of experimental spectra. The simulated spectra were found to be in good agreement with the experimental data. The g values obtained were in the range very close to the free electron g factor as the electrons are in the S state (L=0).     

15.

Study of the ν2 + ν10 Hybrid Band of the Trans-C2H2D2 Molecule     

Ziatkova  A. G.  Giniyatova  A. B. 《Russian Physics Journal》2019,61(12):2300-2304

Russian Physics Journal - The ν2 + ν10 (Bu) hybrid band of the trans-C2H2D2 molecule in the region 2100–2300 cm–1 is studied for the first time. The spectrum has been analyzed...     

16.

Preparation of Zn2+–Ni2+–Fe3+–CO32−LDHs and study of photocatalytic activities for decomposition of Methyl Orange solution     

Rui Dang  Xiangrong Ma  Jieying Liu  Long Yan  Wenwen Gao  Jian Li 《Composite Interfaces》2017,24(1):1-11

New type photocatalytic materials of Zn²⁺–Ni²⁺–Fe³⁺–CO₃^2?LDHs were prepared by complexing agent-assisted homogeneous precipitation technique and Zn(NO₃)₂·6H₂O, Ni(NO₃)·6H₂O, Fe(NO₃)₃·9H₂O used as raw materials in the case of molar ratio of Zn²⁺/Ni²⁺/Fe³⁺ = 1:6:2. Zn²⁺–Ni²⁺–Fe³⁺–CO₃^2?LDHs having a specific surface area of 96.5 m²/g. The structure and catalytic properties of the material were systematically studied. The experimental results show that the Zn²⁺–Ni²⁺–Fe³⁺–CO₃^2?LDHs has a higher adsorption performance and lower band gap which make it an excellent catalyst for reducing the degradation of the methyl orange. Study on the process of photocatalytic reaction shows that Methyl Orange was adsorbed to the layer of Zn²⁺–Ni²⁺–Fe³⁺–CO₃^2?LDHs, and then it was photodecomposed to inorganic molecules and ions by Zn²⁺, Ni²⁺, and Fe³⁺ on the surface of Zn²⁺–Ni²⁺–Fe³⁺–CO₃^2?LDHs.     

17.

The B 2Σ+–X 2Σ+ Transition of 12C17O+: The 2‐υ″ Progression     

W. Szajna  R. Kępa  R. Hakalla  M. Zachwieja 《光谱学快报》2013,46(4):667-677

Abstract

Three new bands of the B ²Σ⁺–X ²Σ⁺ system of ¹²C¹⁷O⁺ have been investigated using conventional spectroscopic techniques. The spectra were observed in a graphite hollow‐cathode lamp by discharging molecular oxygen (enriched in about 45% of the ¹⁷O₂ isotope) under 1.0 Torr pressure. The rotational analysis of the 2–4, 2–5, and 2–6 bands was performed with the effective Hamiltonian of Brown (Brown et al., J. Mol. Spectrosc. 1979; 74: 294–318). Molecular constants were derived from a merge calculation, including both the current wavenumbers and the spectroscopic data published by the authors previously. The principal equilibrium constants for the ground state of ¹²C¹⁷O⁺ are ω_e=2185.9658(84), ω_e x _e = 14.7674(11), B _e=1.927001(38), α_e=1.8236(22)×10^?2, γ_e=?0.331(28)×10^?4, D _e=6.041(12)×10^?6, β_e=0.100(31)×10^?7 cm^?1, and the equilibrium constants for the excited state are σ_e=45876.499(15), ω_e=1712.201(12), ω_e x _e=27.3528(39), B _e=1.754109(35), α_e=2.8706(57)×10^?2, γ_e = ?1.15(19)×10^?4, D _e=7.491(20)×10^?6, β_e=2.13(12)×10^?7, γ_e = 2.0953(97)×10^?2, and α_γe=?9.46(59)×10^?4 cm^?1, respectively. Rydberg–Klein–Rees potential energy curves were constructed for the B ²Σ⁺ and X ²Σ⁺ states of this molecule, and Franck–Condon factors were calculated for the vibrational bands of the B–X system.     

18.

The B2Σ+ state of zinc deuteride     

《Journal of Molecular Spectroscopy》1986,119(1):126-136

Conventional high-resolution photographic spectroscopy has been employed to study the B²Σ-X²Σ emission system of zinc deuteride in the region 280–370 nm. The B-X system of ZnD is reported for the first time and 17 such bands have been rotationally analyzed. Many local rotational perturbations have been found in the B state and are attributable to interactions with the A²Π state. The rotational and vibrational data for ZnH (after Stenvinkel) and ZnD are complementary and enable the RKR curve for the B state to be mapped with reasonable accuracy for almost 10 000 cm⁻¹. B-X Franck-Condon factors for ZnH and ZnD are also reported.     

19.

Potential of the A 1Σ u + state of He2     

Shaul Mukamel  Uzi Kaldor 《Molecular physics》2013,111(6):1107-1117

The potential of the lowest excited singlet state of He₂ is calculated. The best function includes 209 configurations constructed from 10 σ basis orbitals. Excellent agreement with experimental quantities depending on the shape of the potential near the minimum (equilibrium interatomic separation, vibrational and rotational constants for the lower vibration levels) is obtained. The dissociation energy is 18 600 cm^-1, compared to the experimental 19 910±50 cm^-1. Agreement is not as good for the highest vibrational levels.     

20.

Electron spin relaxation of exchange coupled pairs of transition metal ions in solids. Ti2+–Ti2+ pairs and single Ti2+ ions in SrF2 crystals     

Stanislaw K. Hoffmann  Stefan Lijewski  Janina Goslar  Volodia A. Ulanov 《Journal of magnetic resonance (San Diego, Calif. : 1997)》2010,202(1):14-23

EPR (X- and Q-band) and electron spin relaxation measured by electron spin echo method (X-band) were studied for ${\text{Ti}}^{2+}(S=1)$ and ${\text{Ti}}^{2+}''–''{\text{Ti}}^{2+}$ pairs in ${\text{SrF}}_2$ crystal at room temperature and in the temperature range 4.2–115 K. EPR spectrum consists of a strong line from ${\text{Ti}}^{2+}$ and quartets 2:3:3:2 from titanium pairs $(S=2)$. Spin-Hamiltonian parameters of the pairs are $g_{\parallel }=1.883$, $g_{\perp }=1.975$ and $D=0.036{\text{cm}}^{-1}$. Temperature behavior of the dimer spectrum indicates ferromagnetic coupling between ${\text{Ti}}^{2+}$. Spin–lattice relaxation of individuals ${\text{Ti}}^{2+}$ is dominated by the ordinary two-phonon Raman process involving the whole phonon spectrum up to the Debye temperature ${\Theta }_{\text{D}}=380\text{K}$ with spin–phonon coupling parameter equal to $215{\text{cm}}^{-1}$. Important contribution to the relaxation arises from local mode vibrations of energy $133{\text{cm}}^{-1}$. The pair relaxation is faster due to the exchange coupling modulation mechanism with the relaxation rate characteristic for ferromagnetic ground state of the pairs $1/T_1\propto [\exp (2J/\mathit{kT})-1{]}^{-1}$ which allowed to estimate the exchange coupling $J=36{\text{cm}}^{-1}$. The theories of electron–lattice relaxation governed by exchange interaction are outlined for extended spin systems, for clusters and for individual dimers. Electron spin echo decay is strongly modulated by coupling with surrounding ¹⁹F nuclei. FT-spectrum of the modulations shows a dipolar splitting of the fluorine lines, which allows the evaluation of the off-center shift of ${\text{Ti}}^{2+}$ in pair as 0.132 nm. The electron spin echo dephasing is dominated by an instantaneous diffusion at low temperatures and by the spin–lattice relaxation processes above 18 K.     

	$\text{X}{}^2\text{Σ}{}^{\mathrm{+}}$	$\text{B}{}^2\text{Σ}{}^{\mathrm{+}}$
$\text{T}{}_{\mathrm{e}}$	0	16856.69(2)
$\text{ω}{}_{\mathrm{e}}$	369.8(10)	366.8(10)
$\text{ω}{}_{\mathrm{e}}\text{x}{}_{\mathrm{e}}$	1.13(20)	1.28(20)
$\text{B}{}_{\mathrm{e}}$	0.15200(54)	0.15448(54)
$\text{α}{}_{\mathrm{e}}$	0.00063(34)	0.00073(35)
$\text{D}{}_{\mathrm{e}}$	1.027(16) × 10?7	1.097(17) × 10?7
$\text{γ}{}_{\mathrm{e}}$ (spin-rotation)	+0.003	?0.0630(16)

Photoluminescence properties of Eu2+–Mn2+ codoped Ca-α-SiAlON phosphors

Eu²⁺–Mn²⁺ codoped Ca-α-SiAlON phosphors, Ca_0.736?ySi_9.6Al_2.4O_0.8N_15.2:0.064 Eu²⁺, yMn²⁺, were firstly synthesized by the high temperature solid state reaction method. The effects of doped Eu²⁺ and Eu²⁺–Mn²⁺ concentrations on the photoluminescence properties of the as-prepared phosphors were investigated systematically. Powder X-ray diffraction shows that pure Ca-α-SiAlON phase is synthesized after sintering at 1700 °C for 2 h under 0.5 MPa N₂ atmosphere. The excitation spectra of Eu²⁺-doped Ca-α-SiAlON phosphors are characterized by two dominant bands centered at 286 nm and 395 nm, respectively. The photoluminescent spectrum of Eu²⁺-doped Ca-α-SiAlON phosphor exhibits an intense emission band centered at 580 nm due to the allowed 4f ⁶5d→4f ⁷ transition of Eu²⁺, showing that the phosphor is a good candidate for creating white light when coupled to a blue LED chip. The intensities of both excitation and emission spectra monotonously decrease with the increment of codoped Mn²⁺ content (i.e. y value), indicating that energy transfer between Eu²⁺ and Mn²⁺ is inefficient in the case of Eu²⁺–Mn²⁺ codoped Ca-α-SiAlON phosphors.     

Molecule opacities of X~2Σ~+, A~2Π, and B~2Σ~+ states of CS~+

Carbon sulfide cation(CS~+) plays a dominant role in some astrophysical atmosphere environments. In this work, the rovibrational transition lines are computed for the lowest three electronic states, in which the internally contracted multireference configuration interaction approach(MRCI) with Davison size-extensivity correction(+Q) is employed to calculate the potential curves and dipole moments, and then the vibrational energies and spectroscopic constants are extracted. The Frank–Condon factors are calculated for the bands of X~2~+Σ~+–A~2Π and X~2Σ~+–B~2Σ~+systems, and the band of X~2Σ~+–A~2Π is in good agreement with the available experimental results. Transition dipole moments and the radiative lifetimes of the low-lying three states are evaluated. The opacities of the CS~+ molecule are computed at different temperatures under the pressure of 100 atms. It is found that as temperature increases, the band systems associated with different transitions for the three states become dim because of the increased population on the vibrational states and excited electronic states at high temperature.     

Radiative lifetime measurements of vibrational levels of Cl2 + A 2Π u

The radiative lifetimes of several vibrational levels of Cl₂ ⁺ A ²Π _u are measured by a novel technique. A uniform electric field extracts the ions from the observation region of a spectrometer, and the decrease of fluorescence signal as a function of the electric field strength is measured to obtain the radiative lifetime. Measurements are made on 20 different vibronic bands of the Cl₂ ⁺ A ²Π _u -X ²Π _g system, and the results are compared with other methods. An attempt is made to correlate the results with the highly perturbed spectroscopic nature of the A ²Π _u electronic state.     

Analysis of the bands of the B2Σ+-X2Σ+ transition in 12C16O+ and 13C16O+

The First Negative bands of ¹²C¹⁶O⁺ and ¹³C¹⁶O⁺, in the spectral region 40 000–46 000 cm⁻¹, have been photographed at a resolution sufficient to resolve the spin-doubled components. These data for ¹²C¹⁶O⁺, along with previously reported data of the same transitions, as well as microwave transitions of ¹²C¹⁶O⁺ in the ground state, have been explicitly included in a least-squares fit to determine the most precise set of molecular constants to date for the B²Σ⁺ and X²Σ⁺ states of ¹²C¹⁶O⁺. Furthermore, we report a rotational analysis of the First Negative bands of ¹³C¹⁶O⁺ for the first time. Several molecular constants characterizing ¹³C¹⁶O⁺ in the B²Σ⁺ and the X²Σ⁺ states, including spin-doubling parameters, have been determined.     

Isotopic Effects on Stereodynamics of the C~+ + H_2→CH~+ + H Reaction

The effects of isotope substitution on stereodynamic properties for the reactions C~+ + H_2/HD/HT →CH~+ + H/D/T have been studied applying a quasi classical trajectory method occurring on the new ground state CH_2~+ potential energy surface [J. Chem. Phys. 142(2015) 124302]. In the center of mass coordinates applying the quasi classical trajectory method to investigate the orientation and the alignment of the product molecule. Differential cross section and three angle distribution functions P(θ_r), P(ф_r), P(θ_r, ф_r) on the potential energy surface that fixed the collision energy with a value is 40 kcal/mol have been studied. The isotope effect becomes more and more important with the reagent molecules H_2 changing into HD and HT. P(θ_r, ф_r) as the joint probability density function of both polar angles θ_r and ф_r, which can illustrate more detailed dynamics information. The isotope effect is obvious influence on the properties of stereodynamics in the reactions of C~+ + H_2/HD/HT → CH~+ + H/D/T.     

EPR study of Mn2+ doped nanocrystalline PbF2

Nanocrystalline samples of PbF2 doped with 0.05, 0.1, 0.4 and 1 mol% Mn2+, used as paramagnetic probe, were prepared by inert gas condensation technique. All the samples were vacuum annealed at different temperatures to get different grain sizes. The X-ray diffraction studies showed the dominant content of -PbF2 phase with a fractional quantity of -PbF2. Thermal stability and sublattice melting were studied by TGA and DSC respectively. EPR measurements were made on all these samples at 77 and 300 K. The EPR spectra of all samples were found to contain well resolved sextet arising from the Mn2+ ions that occupied the cubic sites of Pb2+ ion of PbF2 lattice. The lower concentration of the Mn2+ ions (0.05 and 0.1 mol%) clearly monitored the Pb2+ environment in the PbF2 lattice. The 0.4 mol% showed the presence of only the cubic sites with a minor concentration of the orthorhombic sites. The spectra corresponding to 1 mol% Mn2+ clearly showed two different components. The isotropic nature of the 1 mol% as-prepared sample implied that there was no cluster formation and hence this EPR spectrum was taken as the single ion spectrum. The annealed samples contain two spectral components; one is from the isolated single ions and the other one from the Mn2+ clusters. The spectral component of Mn2+ clusters was obtained by subtracting the spectrum for the as-prepared sample for the spectra of annealed samples. The extracted cluster phase spectra and the pure spectrum from the as-prepared sample were then combined to simulate the entire set of experimental spectra. The simulated spectra were found to be in good agreement with the experimental data. The g values obtained were in the range very close to the free electron g factor as the electrons are in the S state (L=0).     

Study of the ν2 + ν10 Hybrid Band of the Trans-C2H2D2 Molecule

Russian Physics Journal - The ν2 + ν10 (Bu) hybrid band of the trans-C2H2D2 molecule in the region 2100–2300 cm–1 is studied for the first time. The spectrum has been analyzed...     

Preparation of Zn2+–Ni2+–Fe3+–CO32−LDHs and study of photocatalytic activities for decomposition of Methyl Orange solution

New type photocatalytic materials of Zn²⁺–Ni²⁺–Fe³⁺–CO₃^2?LDHs were prepared by complexing agent-assisted homogeneous precipitation technique and Zn(NO₃)₂·6H₂O, Ni(NO₃)·6H₂O, Fe(NO₃)₃·9H₂O used as raw materials in the case of molar ratio of Zn²⁺/Ni²⁺/Fe³⁺ = 1:6:2. Zn²⁺–Ni²⁺–Fe³⁺–CO₃^2?LDHs having a specific surface area of 96.5 m²/g. The structure and catalytic properties of the material were systematically studied. The experimental results show that the Zn²⁺–Ni²⁺–Fe³⁺–CO₃^2?LDHs has a higher adsorption performance and lower band gap which make it an excellent catalyst for reducing the degradation of the methyl orange. Study on the process of photocatalytic reaction shows that Methyl Orange was adsorbed to the layer of Zn²⁺–Ni²⁺–Fe³⁺–CO₃^2?LDHs, and then it was photodecomposed to inorganic molecules and ions by Zn²⁺, Ni²⁺, and Fe³⁺ on the surface of Zn²⁺–Ni²⁺–Fe³⁺–CO₃^2?LDHs.     

The B 2Σ+–X 2Σ+ Transition of 12C17O+: The 2‐υ″ Progression

Abstract

Three new bands of the B ²Σ⁺–X ²Σ⁺ system of ¹²C¹⁷O⁺ have been investigated using conventional spectroscopic techniques. The spectra were observed in a graphite hollow‐cathode lamp by discharging molecular oxygen (enriched in about 45% of the ¹⁷O₂ isotope) under 1.0 Torr pressure. The rotational analysis of the 2–4, 2–5, and 2–6 bands was performed with the effective Hamiltonian of Brown (Brown et al., J. Mol. Spectrosc. 1979; 74: 294–318). Molecular constants were derived from a merge calculation, including both the current wavenumbers and the spectroscopic data published by the authors previously. The principal equilibrium constants for the ground state of ¹²C¹⁷O⁺ are ω_e=2185.9658(84), ω_e x _e = 14.7674(11), B _e=1.927001(38), α_e=1.8236(22)×10^?2, γ_e=?0.331(28)×10^?4, D _e=6.041(12)×10^?6, β_e=0.100(31)×10^?7 cm^?1, and the equilibrium constants for the excited state are σ_e=45876.499(15), ω_e=1712.201(12), ω_e x _e=27.3528(39), B _e=1.754109(35), α_e=2.8706(57)×10^?2, γ_e = ?1.15(19)×10^?4, D _e=7.491(20)×10^?6, β_e=2.13(12)×10^?7, γ_e = 2.0953(97)×10^?2, and α_γe=?9.46(59)×10^?4 cm^?1, respectively. Rydberg–Klein–Rees potential energy curves were constructed for the B ²Σ⁺ and X ²Σ⁺ states of this molecule, and Franck–Condon factors were calculated for the vibrational bands of the B–X system.     

The B2Σ+ state of zinc deuteride

Conventional high-resolution photographic spectroscopy has been employed to study the B²Σ-X²Σ emission system of zinc deuteride in the region 280–370 nm. The B-X system of ZnD is reported for the first time and 17 such bands have been rotationally analyzed. Many local rotational perturbations have been found in the B state and are attributable to interactions with the A²Π state. The rotational and vibrational data for ZnH (after Stenvinkel) and ZnD are complementary and enable the RKR curve for the B state to be mapped with reasonable accuracy for almost 10 000 cm⁻¹. B-X Franck-Condon factors for ZnH and ZnD are also reported.     

Potential of the A 1Σ u + state of He2

The potential of the lowest excited singlet state of He₂ is calculated. The best function includes 209 configurations constructed from 10 σ basis orbitals. Excellent agreement with experimental quantities depending on the shape of the potential near the minimum (equilibrium interatomic separation, vibrational and rotational constants for the lower vibration levels) is obtained. The dissociation energy is 18 600 cm^-1, compared to the experimental 19 910±50 cm^-1. Agreement is not as good for the highest vibrational levels.     

Electron spin relaxation of exchange coupled pairs of transition metal ions in solids. Ti2+–Ti2+ pairs and single Ti2+ ions in SrF2 crystals

EPR (X- and Q-band) and electron spin relaxation measured by electron spin echo method (X-band) were studied for ${\text{Ti}}^{2+}(S=1)$ and ${\text{Ti}}^{2+}''–''{\text{Ti}}^{2+}$ pairs in ${\text{SrF}}_2$ crystal at room temperature and in the temperature range 4.2–115 K. EPR spectrum consists of a strong line from ${\text{Ti}}^{2+}$ and quartets 2:3:3:2 from titanium pairs $(S=2)$. Spin-Hamiltonian parameters of the pairs are $g_{\parallel }=1.883$, $g_{\perp }=1.975$ and $D=0.036{\text{cm}}^{-1}$. Temperature behavior of the dimer spectrum indicates ferromagnetic coupling between ${\text{Ti}}^{2+}$. Spin–lattice relaxation of individuals ${\text{Ti}}^{2+}$ is dominated by the ordinary two-phonon Raman process involving the whole phonon spectrum up to the Debye temperature ${\Theta }_{\text{D}}=380\text{K}$ with spin–phonon coupling parameter equal to $215{\text{cm}}^{-1}$. Important contribution to the relaxation arises from local mode vibrations of energy $133{\text{cm}}^{-1}$. The pair relaxation is faster due to the exchange coupling modulation mechanism with the relaxation rate characteristic for ferromagnetic ground state of the pairs $1/T_1\propto [\exp (2J/\mathit{kT})-1{]}^{-1}$ which allowed to estimate the exchange coupling $J=36{\text{cm}}^{-1}$. The theories of electron–lattice relaxation governed by exchange interaction are outlined for extended spin systems, for clusters and for individual dimers. Electron spin echo decay is strongly modulated by coupling with surrounding ¹⁹F nuclei. FT-spectrum of the modulations shows a dipolar splitting of the fluorine lines, which allows the evaluation of the off-center shift of ${\text{Ti}}^{2+}$ in pair as 0.132 nm. The electron spin echo dephasing is dominated by an instantaneous diffusion at low temperatures and by the spin–lattice relaxation processes above 18 K.