Spectroscopic investigations on NO+(x1∑+,a3∑+,A1Ⅱ) ion using multi-reference configuration interaction method and correlation-consistent sextuple b

Three low-lying electronic states (x¹∑⁺,a³∑⁺,and A¹Ⅱ) of NO⁺ ion are studied using the complete active space self-consistent-field (CASSCF) method followed by highly accurate valence internally contracted multi-reference configuration interaction (MRCI) approach in combination of the correlation-consistent sextuple basis set augmented with diffuse functions, aug-cc-pV6Z. The potential energy curves (PECs) of the NO⁺(x¹∑⁺,a³∑⁺,A¹Ⅱ) are calculated. Based on the PECs, the spectroscopic parameters R_e, D_e, ω_e, ω_eχ_e, α _e, B_e, and D₀ are reproduced, which are in excellent agreement with the available measurements. By numerically solving the radial Schrödinger equation of nuclear motion using the Numerov method, the first 20 vibrational levels, inertial rotation and centrifugal distortion constants of NO⁺(x¹∑⁺,a³∑⁺,A¹Ⅱ) ion are derived when the rotational quantum number J is equal to zero (J = 0) for the first time, which accord well with the available measurements. Finally, the analytical potential energy functions of these states are fitted, which are used to accurately derive the first 20 classical turning points when J = 0. These results are compared in detail with those of previous investigations reported in the literature.     

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.     

boldmath B3Σu-–X3Σg- transition in selenium dimer: ab initio multireference configuration interaction calculations

Theoretical investigation of low-lying electronic states and B³Σ_u^-–X³Σ_g^- transition properties of selenium dimer using size-extensivity singly and doubly excitation multireference configuration interaction theory with nonrelativistic all-electron basis set and relativistic effective core potential plus its split valence basis set is presented in this paper. The spectroscopic constants of ten low-lying Λ-S bound states have been obtained and compared with experiments. Spin-orbit calculations for coupling between B³Σ_u^- sates and repulsive ¹Π_u, ⁵Π_u states have been made to interpret the predissociation mechanisms of the B³Σ_u^- state. The lifetimes of B³Σ_u^- (v=0～6) have been calculated with scalar relativistic effects included or excluded, respectively, and reasonably agree with experimental values.     

OPTICAL-OPTICAL DOUBLE-RESONANCE EXCITATION SPECTRA OF THE (6d)1Πg, (7d)1Πg HIGH-LYING RYDBERG STATES IN Na2

Two ¹Π_g states of Na₂ for v≤13 have been observed by using optical-optical double resonance (OODR) fluorescence excitation spectroscopy. The intermediate levels in B¹Π_u state are identified by the numerical calculations with the molec-ular constants for B¹Π_u←X¹Σ_g⁺ transitions and confirmed by the complemen-tary A¹Σ_g⁺←X¹Σ_g⁺ polarization spectra. Absolute vibrational numberings of the (6d)¹Π_g and (7d)¹Π_g states are determined by comparing the experimental OODR excitation intensities with the simulated Franck-Condon factors. The Dnnham coef-ficients and the Rydberg-Klein-Rees (RKR) potential energy curves of the (6d)¹Π_g, (7d)¹Π_g states are reported.     

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.     

P-branch emission spectra of the A1Π-X1Σ+ system of IrN

The P-branch emission spectra of (4,1) and (3,1) bands of the A¹Π-X¹Σ⁺ system of IrN molecule are studied using an analytical formula which is derived from elementary expression of molecular total energy by taking multiple spectral differences. It not only reproduces the known experimental transition lines, but also predicts the unknown spectral lines up to J= 80 for each band by using a group of fifteen known experimental transition lines.     

A STUDY OF RAMAN SCATTERING AND INFRARED ABSORPTION SPECTRUM IN A NEW SERIES OF MERCURY-BASED HIGH-Tc SUPERCONDUCTOR (Hg,Mo)Sr2(Y1-xCax)Cu2O6+δ

Lattice vibrations of the (Hg,Mo)Sr₂(Y_1-xCa_x)Cu₂O_6+δ—a new series of mercury-based high-T_c superconductor are analyzed with the aid ofgroup theory. The vibrations of species are given. They are 4A_1g+ B_1g+ 5E_g+ 7A_2u + B_2u+ 8E_u. The 4A_1g, B_1g and 5E_g modes are Ramma active, the 6A_2u and 7E_u are infrared active. Phonon vibration characteristics of the samples are studied using Raman scattering and infrared absorption spectra. The experimental results show that the typical phonon vibrational modes appear mainly at 145, 320, 440, 578, 592 and 645cm^-1, The intensities of the 145, 320, 440, 578 and 645 peaks decrease with increasing Ca content x and the position of 645 peak moves to higher wavenumber slightly. In this article, the phonan modes are assigned and their variation behavior with increasing Ca content x are discussed.     

Determination of parameters of the dipole moment of the CO2 molecule

Analytic expressions are obtained for vibrational transition moments of the first, second, and third orders using the eigenfunctions in the second-order perturbation theory. These expressions can be used to solve the inverse electrooptical problem for the ¹²C¹⁶O₂ molecule. The resonance interactions were taken into account by solving secular equations. The mixing coefficients for the eigenfunctions were calculated with an accuracy of 0.1%. The experimental data on purely vibrational transition moments 〈μ〉² used in the solution were obtained by averaging the data available in the literature with the weights that are inversely proportional to the error, resulting in mean-square deviations of (0.1–10)%. Five parameters of the dipole moment of the Σ _u symmetry were calculated using 29 values of the transition moments; five parameters of the π_u symmetry were calculated using 27 values of the transition moments. The accuracy of the solution of the inverse problem is characterized by the quantity Q=[Σ(δμ _i ^(theor) /δμ _i ^(exp) )²/(n-m)]^1/2, where δμ _i ^(theor) is the deviation of calculations from the experiment, δμ _(exp) ⁱ is the experimental error, n is the number of the experimental data used, and m is the number of parameters smaller than unity. __________ Translated from Optika i Spektroskopiya, Vol. 88, No. 5, 2000, pp. pp719–732. Original Russian Text Copyright ? 2000 by Kolomiĭtsova, Lyaptsev, Shchepkin.     

Magnetic and electrical properties of Mg1−x CuxO solid solutions and magnetic shielding in Cu-Mg1−x CuxO structures

Mg_1−x Cu_xO solid solutions having an NaCl structure with 0⩽x⩽0.20 are synthesized and Cu-Mg_1−x Cu_xO structures are prepared for superconductivity studies. The magnetic susceptibility χ, electron paramagnetic resonance (EPR), and electrical conductivity of the solid solutions are studied at temperatures of 5–550 K. It is shown that χ ⁻¹(T) obeys the Curie-Weiss law with a paramagnetic Curie temperature Θ close to zero and an effective magnetic moment μ _eff=1.9 μ _B, close to the 1.73 μ _B of a Cu²⁺ ion with spin S=1/2. The width ΔH of the EPR line depends weakly on temperature and increases as x is raised. The volume narrowing of the EPR linewidth ΔH is used to estimate the exchange interaction parameter, 3×10⁻⁴ eV. The g-factor is close to 2 and is temperature independent. The electrical conductivity of Mg_1−x Cu_xO at T=300 K is ≈10⁻¹¹–10⁻¹² Ω⁻¹ cm⁻¹ for x=0 and increases to 10⁻⁵–10⁻⁶ Ω⁻¹ cm⁻¹ for x=0.15–0.20. The conductivity is p-type. Magnetic shielding is observed in Cu-Mg_1−x Cu_xO structures with x=0.15 and 0.20. The possible connection of this phenomenon with interference superconductivity in the contact layer of the structure is discussed. Fiz. Tverd. Tela (St. Petersburg) 41, 293–296 (February 1999)     

Mesons of the f0 family in processes ππ↦ππ, K¯K up to 2 GeV and the chiral-symmetry breaking

In a combined analysis of the experimental data on the coupled processes ππ↦ππ, KˉK in the channel with I ^G J ^PC = 0⁺0^{+ +}, the various scenarios of these reactions (with different numbers of resonances) are considered. In a model-independent approach, based only on analyticity and unitarity, a resonance is represented by a pole cluster (poles on the Riemann surface) of the definite type that is defined by the state nature. The best scenario contains the resonances f ₀(665) (with properties of the σ-meson), f ₀(980) (with a dominant sˉs component), f ₀(1500) (with a dominant flavour-singlet, e.g., glueball component) and the f ₀(1710) (with a considerable sˉs component). If the f ₀(1370) exists, it has a dominant sˉs component. The coupling constants of the observed states with the considered channels and the ππ and KˉK scattering lengths are obtained. The conclusion on the linear realization of chiral symmetry is drawn. Received: 25 April 2002 / Accepted: 4 June 2002 / Published online: 26 November 2002 RID="a" ID="a"e-mail: surovcev@thsun1.jinr.ru RID="b" ID="b"e-mail: krupa@savba.sk RID="c" ID="c"e-mail: fyzinami@nic.savba.sk Communicated by V.V. Anisovich     

异氰酸分子NH(a1Δ)+CO(X1Σ+)通道在193nm的离子成像光解动力学研究

The photodissociation dynamics of isocyanic acid (HNCO) has been studied by the timesliced velocity map ion imaging technique at 193 nm. The NH(a¹Δ) products were measured via (2+1) resonance enhanced multiphoton ionization. Images have been accumulated for the NH(a¹Δ) rotational states in the ground and vibrational excited state (v=0 and 1). The center-of-mass translational energy distribution derived from the NH(a¹Δ) images implies that the CO vibrational distributions are inverted for most of the measured ¹NH(v|j) internal states. The anisotropic product angular distribution observed indicates a rapid dissociation process for the N-C bond cleavage. A bimodal rotational state distribution of CO(v) has been observed, this result implies that isocyanic acid dissociates in the S₁ state in two different pathways.     

Ar原子偶宇称3p5(2P1/2)nl''[K'']J(l''=1,3)自电离态激发谱线形研究

The even-parity autoionizing resonance series 3p⁵np''[3/2]_1,2, 3p⁵np''[1/2]₁, and 3p⁵nf''[5/2]₃ of Ar have been investigated exciting from the two metastable states 3p⁵4s[3/2]₂ and 3p⁵4s''[1/2]₀ in the photon energy range of 32500-35600 cm^-1 with an experimental bandwidth of ~0.1 cm^-1. The excitation spectra of the even-parity autoionizing resonance series show typical asymmetric line shapes. New level energies, quantum defects, line profile index and resonance widths, resonance lifetime and reduced widths of the autoionizing resonances are derived by a Fano-type line-shape analysis. The line profile index q and the resonance widths Γ are shown to be approximately proportional to the effective principal quantum number n^*. The line separation of the 3p⁵np'' autoionizing resonances is discussed.     

Fine and hyperfine structure of <Emphasis Type="Italic">P</Emphasis>-wave levels in muonic hydrogen

Corrections of order α ⁵ and α ⁶ are calculated for muonic hydrogen in the fine-structure interval ΔE ^fs = E(2P _3/2) − E(2P _1/2) and in the hyperfine structure of the 2P _1/2-and 2P _3/2-wave energy levels. The resulting values of ΔE ^fs = 8352.08 μeV, ΔẼ ^hfs(2P _1/2) = 7819.80 μeV, and ΔẼ ^hfs(2P _3/2) = 3248.03 μeV provide reliable guidelines in performing a comparison with relevant experimental data and in more precisely extracting the experimental value of the (2P–2S) Lamb shift in the muonic-hydrogen atom. Original Russian Text ? A.P. Martynenko, 2008, published in Yadernaya Fizika, 2008, Vol. 71, No. 1, pp. 126–136.     

Multireference configuration interaction study on spectroscopic properties of low-lying electronic states of As2 molecule

The potential energy curves (PECs) of four electronic states (X1Σ+g , e3△u , a 3 Σ-u , and d 3Πg ) of an As 2 molecule are investigated employing the complete active space self-consistent field (CASSCF) method followed by the valence internally contracted multireference configuration interaction (MRCI) approach in conjunction with the correlation-consistent aug-cc-pV5Z basis set. The effect on PECs by the relativistic correction is taken into account. The way to consider the relativistic correction is to employ the second-order Douglas-Kroll Hamiltonian approximation. The correction is made at the level of a cc-pV5Z basis set. The PECs of the electronic states involved are extrapolated to the complete basis set limit. With the PECs, the spectroscopic parameters (Te , Re , ωe , ωexe , ωeye , αe , βe , γe , and Be ) of these electronic states are determined and compared in detail with those reported in the literature. Excellent agreement is found between the present results and the experimental data. The first 40 vibrational states are studied for each electronic state when the rotational quantum number J equals zero. In addition, the vibrational levels, inertial rotation and centrifugal distortion constants of d 3Πg electronic state are reported which are in excellent agreement with the available measurements. Comparison with the experimental data shows that the present results are both reliable and accurate.     

K-matrix analysis of the (IJ<Superscript>PC</Superscript> = 00<Superscript>+ +</Superscript>)-wave in the mass region below 1900 MeV

We present the results of the current analysis of the partial wave IJ ^PC = 00^{+ +} based on the available data for meson spectra ( ππ, KˉK,ηη,η,ππππ). In the framework of the K-matrix approach, the analytical amplitude has been reconstructed in the mass region 280 MeV < < 1900 MeV. The following scalar-isoscalar states are seen: comparatively narrow resonances f ₀(980), f ₀(1300), f ₀(1500), f ₀(1750) and the broad state f₀(1200-1600). The positions of the amplitude poles (masses and total widths of the resonances) are determined as well as pole residues (partial widths to meson channels ππ, KˉK,ηη,η,ππππ). The fitted amplitude gives us the positions of the K-matrix poles (bare states) and the values of bare-state couplings to meson channels thus allowing the quark-antiquark nonet classification of bare states. On the basis of the obtained partial widths to the channels ππ, KˉK,ηη,η, we estimate the quark/gluonium content of f ₀(980), f ₀(1300), f ₀(1500), f ₀(1750), f₀(1200-1600). For f ₀(980), f ₀(1300), f ₀(1500) and f ₀(1750), their partial widths testify the qˉq origin of these mesons though being unable to provide precise evaluation of the possible admixture of the gluonium component in these resonances. The ratios of the decay coupling constants for the f₀(1200-1600) support the idea about the gluonium nature of this broad state. Received: 14 May 2002 / Accepted: 20 August 2002 / Published online: 11 February 2003 RID="a" ID="a"e-mail: anisovic@thd.pnpi.spb.ru Communicated by A. Sch?fer     

Exotic states X ±(1600, I G (J PC)=2+ (2++)) in photoproduction reactions

It is shown that the list of unusual mesons that are planned to be studied in photoproduction reactions can be supplemented with I ^G (J ^PC)=2⁺ (2⁺⁺) exotic states X ^±(1600), which are natural to seek as manifestations of the ρ^±ρ⁰ decay channels in the reactions γN → ρ^±ρ⁰ N and γN → ρ^±ρ⁰Δ. A classification of the ρ^±ρ⁰ states according to their quantum numbers is presented. A model for the spin structure of the amplitudes for the reactions γp → f ₂(1270)p, γp → a ₂ ⁰ (1320)p, and γN → X ^±(N, Δ) is proposed, and estimates are obtained for the corresponding cross sections. At E _γ≈6 GeV, it is found that σ(γP → f ₂(1270)p)≈0.12 μb, σ(γp → a ₂ ⁰ (1320)p)≈0.25 μb, σ(γN → X ^± N → ρ^±ρ⁰ N) ≈ 0.018 μb, and σ(γp → X ⁻Δ⁺⁺ → ρ⁻ρ⁰Δ⁺⁺≈0.031 μb. The problem of isolating signals from X ^± states against the natural background that is associated with other channels of π^±π⁰π⁺π⁻ production is discussed. It is deduced that searches for exotic states X ^±(2⁺ (2⁺⁺)) in experiments at JLAB will be quite efficient—for example, the yield of about 2.8×10⁶ events per month is expected to correspond to the estimated cross sections for the reactions γN → X ^± N → ρ^±ρ⁰ N. __________ Translated from Yadernaya Fizika, Vol. 63, No. 10, 2000, pp. 1904–1912. Original Russian Text Copyright ? 2000 by Achasov, Shestakov.     

Study of some dipolar complexes involving long chain aliphatic alcohols

The mechanism of 1:1 dipolar complexation of some long-chain aliphatic alcohols with chlorobenzene and acetic acids in a non-polar medium is studied. The interaction dipole moment △^→μ, the excess molar polarization ΔP and apparent complex formation constantK _app are evaluated following two independent methods. It is observed from the value of △^→μ that the complex formation is mostly due to polarization interaction and is of the same type as involving lower alcohols. ΔP andK _app are, however, of different nature compared to those in lower alcohols suggesting that the unlike molecules form relatively stable linear linkage resulting in antiparallel orientation prior to forming complexes.     

CuH分子A1∑+态的寿命和预解离研究

A combined cavity ringdown (CRD) and laser induced fluorescence (LIF) spectroscopic study on the A¹∑⁺-X¹∑⁺ transition of CuH has been presented.The CuH molecule,as well as its deuterated isotopologue CuD,are produced in a supersonic jet expansion by discharging H₂(or D₂) and Ar gas mixtures using two copper needles.Different profiles of relative line intensities are observed between the measured LIF and CRD spectra,providing an experimental evidence for the predissociation behavior in the A¹∑⁺ state of CuH.The lifetimes of individual upper rotational levels are measured by LIF,in which the J''-dependent predissociation rates are obtained.Based on the previous theoretical calculations,a predissociation mechanism is concluded due to the strong spin-orbit coupling between the A¹∑⁺ state and the lowest-lying triplet ³∑⁺ state,and a tunneling effect may also be involved in the predissociation.Similar experiments are also performed for CuD,showing that the A¹∑⁺ state of CuD does not undergo a predissociation process.     

Electrical resistivity of microinhomogeneous PdMnxFe1−x alloys

The electronic band-structure calculations of the PdFe ferromagnet and the PdMn antiferromagnet performed in this work permit one to conclude that the specific features of the electrical resistivity observed in the ternary PdMn_xFe_1−x alloy system [the deviation from the Nordheim-Kurnakov rule ρ₀(x)∼x(1−x), which is accompanied by a high maximum of residual resistivity (not typical of metals) ρ ₀ ^m ∼220 μΩ cm at x _C∼0.8 and a negative temperature resistivity coefficient in the interval 0.5≤x≤1] are due to the microinhomogeneous (multiphase) state of the alloys and a variation in the band-gap parameter d spectrum caused by antiferromagnetic ordering of a PdMn-type phase. __________ Translated from Fizika Tverdogo Tela, Vol. 44, No. 2, 2002, pp. 193–197. Original Russian Text Copyright ? 2002 by Kourov, Korotin, Volkova.     

二氧化碳分子离子经由Ã2Πu1/2电子态振动能级共振的光解动力学：一项时间切片离子速度成像技术研究

We report on the photodissociation dynamics of CO₂⁺ via its òΠ_u,1/2 state using the scheme of [1+1] photon excitation that is intermediated by the mode-selected òΠ_u,1/2( u1,u2,0) vibronic states. Photodissociation fragment exciation spectrum and images of photofragment CO⁺ have been measured to obtain reaction dynamics parameters such as the available energy and the average translational energy. Combining with the potential energy functions of CO₂⁺, the dissociation mechanism of CO₂⁺ is discussed. The conformational variation of CO₂⁺ from linear to bent on the photodissociation dynamics of CO₂⁺ is verified.