BF分子A1Π→X1Σ+带系与b3Σ+→a3Π带系的Franck-Condon因子计算

在双原子分子核运动的波动方程中，计入分子的振转相互作用项，得出的波函数除与振动量子数有关外，还与转动量子数有关．用该波函数编程序计算了BF分子A¹Π→X¹Σ⁺带系和b³Σ⁺→a³Π带系的Franck-Condon因子．计算中转动量子数的取值由J=0取至J=200，结果适用于低温、高温和强激波条件． 关键词：     

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):

     

3.

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

David E Reisner  Peter F Bernath  R.W Field 《Journal of Molecular Spectroscopy》1981,89(1):107-124

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

	$\text{X}{}^2\text{Σ}{}^{\mathrm{+}}$	$\text{A}{}^2\text{Π}$	$\text{B}{}^2\text{Σ}{}^{\mathrm{+}}$
$\text{T}{}_{\mathrm{e}}$	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.

Study of hot bands in the B²Σ⁺_u-X²Σ⁺_g system of C^-₂ anion          下载免费PDF全文

喻姗姗  杨晓华  李本霞  Kaniki Kakule  吴升海  郭迎春  刘煜炎  陈扬骎 《中国物理》2003,12(7):745-749

Optical heterodyne magnetic rotation enhanced velocity modulation spectroscopy was employed to observe the visible absorption spectra of the B^2Σ^+_u-X^2Σ^+_g electronic transition of C^-_2. Four hot bands (0,1), (1,2), (2,3) and (3,4) have been observed and the band (3,4) is measured directly for the first time, so far as we know, by absorption. A rotational analysis was carried out to obtain molecular constants. With the Franck－Condon principle and the vibrational Boltzmann distribution, we have estimated the vibrational temperature of C^-_2 to be about 3000K.     

5.

Perturbations in the A¹Π-X¹Σ⁺ system of the BeO molecule     

H. Lavendy  B. Pouilly  J.M. Robbe 《Journal of Molecular Spectroscopy》1984,103(2):379-407

All perturbations observed by Lagerqvist (Thesis, University of Stockholm, 1948) in the A¹Π-X¹Σ⁺ transition have been assigned to a³Π₂, a³Π₁, and X¹Σ⁺ states. Vibrational and rotational constants of the a³Π state as well as electronic parameters for A ～ X, A ～ a, and a ～ X interactions have been determined.

	$\text{X}{}^2\text{Σ}{}^{\mathrm{+}}$	$\text{A}{}^2\text{Π}$	$\text{B}{}^2\text{Σ}{}^{\mathrm{+}}$
$\text{T}{}_{\mathrm{e}}$	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)

     

6.

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).     

7.

射流冷却AlO自由基B²Σ⁺—X²Σ⁺光谱研究          下载免费PDF全文

金瑾  陈旸  裴林森  胡长进  马兴孝  陈从香 《物理学报》2000,49(9):1689-1691

利用铝电极放电产生的Al原子与O₂反应生成AlO自由基,在超声射流冷却下在43 0—480nm波长范围观测到AlO自由基B—X跃迁的激光诱导荧光激发谱.光谱振动结构分析表明 所有的谱带属于V′-V″=1,2,3跃迁,并获得基态和激发态的振动频率与非谐性常数.另外还 对其中(1,4)谱带的转动结构进行标识,并得到相应的转动常数和离心畸变系数.对从基态 振动能级V″=5向上跃迁的谱带强度增强进行了讨论. 关键词： 光谱 AlO     

8.

The Ångström (B¹Σ⁺-A¹Π) band system of ¹³C¹⁸O     

C.V.V. Prasad  G.L. Bhale  S. Paddi Reddy 《Journal of Molecular Spectroscopy》1984,104(1):165-173

The Ångström (B¹Σ⁺-A¹Π) band system of the ¹³C¹⁸O molecule, excited in a hollow-cathode discharge tube, has been observed in the region 4100–6500Å. All the eight bands of the system, viz., 1-0, 1-1, 0-0, 0–1, 0–2, 0–3, 0–4, and 0–5 were photographed under high resolution and their rotational analyses, except for the apparently complex 0-0 band, have been carried out. Vibrational constants of the B and A states have been obtained from the band origin data. The derived molecular constants (in cm^?1, except r_e in Å) of the B-A system of¹³C¹⁸O are

	Reciprocal centimeters
	Te	ωe	ωexe	Be	αe	re (Å)
a3Π	8574	1132	8.4	1.3675	?0.0168	1.4623

     

9.

OCS经由F 3¹Π里德堡态生成CO(X¹Σ⁺)+S(¹D₂)产物的波长相关性光解离     

徐飞  谭玉欣  袁道福  陈文韬  俞盛锐  谢婷  汪涛  杨学明  王兴安 《化学物理学报》2020,33(6):691-696

本文利用时间切片离子速度成像技术在134∽140 nm波段研究了OCS分子经由F 3¹Π里德堡态的真空紫外光解离动力学. 在选取的5个分别对应OCS(F 3¹Π, v₁=0∽4)的伸缩振动激发的光解波长，实验测得了来自CO(X¹Σ⁺)+S(¹D₂)产物通道的SS(¹D₂))实验影像，并获得了总平动能谱和CO(X¹Σ⁺, v)共生产物的振动布居及角分布. 结果分析表明OCS分子解离生成CO(X¹Σ⁺)+S(¹D₂)产物的过程经历了上态F 3¹Π 与C_?v和C_s构型的下电子态间非绝热耦合过程. 实验结果显示了很强的波长相关性：OCS (F 3¹Π, v₁)的较低转动激发态(v₁=0∽2)和较高转动激发态(v₁=3, 4)的CO(X¹Σ⁺)产物的振动布居和角分布具有显著差异，表明该解离过程中具有不同的解离机理. 本结果提供了振动耦合可能对真空紫外光解离动力学产生关键作用的相关证据.     

10.

Lifetime vibrational interference during the NO 1s^-1π^* resonant excitation studied by the NO⁺(A ¹Π → X ¹Σ⁺) fluorescence     

A. Ehresmann  W. Kielich  L. Werner  Ph. V. Demekhin  D. V. Omel''yanenko  V. L. Sukhorukov  K.-H. Schartner  H. Schmoranzer 《The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics》2007,45(2):235-246

Dispersed fluorescence from fragments formed after the de-excitation of the 1s^-1π^* resonances of N^*O and NO^* has been measured in the spectral range of 118–142 nm. This range is dominated by lines of atomic nitrogen and oxygen fragments and by the bands in the NO⁺ ion which result from the participator Auger decay of the 1s^-1π^* resonances. Ab-initio calculations of the transition probabilities between vibrational levels during the reaction NO N^*O ⇒ NO were used to explain the observed intensity dependence for the fluorescence bands on the exciting-photon energy across the resonances and on both v^′ and v^′′ vibrational quantum numbers. The multiplet structure of the 1s^-1π^* resonance and lifetime vibrational interference explain the observed exciting-photon energy dependence of the fluorescence intensity. A strong spin-orbit coupling between singlet and triplet states of NO⁺ is proposed to reduce additional cascade population of the state via radiative transitions from the and states and to explain remaining differences between measured and calculated integral fluorescence intensities.     

11.

LaCl分子结构与基态X¹Σ⁺势能函数   总被引：8，自引：0，他引：8       下载免费PDF全文

陈林红  尚仁成 《物理学报》2002,51(11):2475-2479

用能量一致相对论有效核芯势和参阅文献基础上添加极化函数4f2g的价基组,在密度泛函理论(DFT)、多体微扰MPn和组态相关理论QCISD水平上计算了LaCl分子结构、离解能和振动频率.根据原子分子反应静力学原理,导出LaCl分子基态可能的电子状态和离解极限,用DFT中的B3LYP方法计算了基态X1Σ+势能曲线,拟合得到了MurrellSorbie解析势能函数及其在平衡位置附近的Dunham展开式,由此计算的振转常数与实验光谱数据完全符合.得到的解析势能函数可用于计算振转光谱精细跃迁结构和原子分子碰撞反应动力学过程 关键词： LaCl 相对论有效核芯势 解析势能函数 振转光谱常数     

12.

P-branch emission spectra of the A¹Π-X¹Σ⁺ system of IrN          下载免费PDF全文

樊群超  孙卫国  李会东  冯灏 《中国物理 B》2012,21(2):23301-023301

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.     

13.

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

	ωe	ωeXe	Be	αe	re(Å)
B1∑+	2012.97	12.95	1.7805(4)	0.0219(6)	1.1198
A1II	1444.49	15.73	1.4660(5)	0.0201(1)	1.2350

     

14.

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.     

15.

Mg-CO(X¹Σ⁺)体系的冷碰撞动力学          下载免费PDF全文

韩玉龙  张侃  凤尔银  黄武英 《物理学报》2015,64(10):103402-103402

应用量子散射动力学方法, 研究了电场条件下Mg-CO体系的冷碰撞动力学性质, 探索了外电场对碰撞体系低场追索态的弹性和非弹性截面的影响, 为碱土金属Mg原子感应冷却CO分子提供理论预测.     

16.

MgH的A²Π-X²Σ⁺振动跃迁的Frank-Condon因子和带头     

程旭  白皎  印建平  汪海玲 《化学物理学报》2015,28(3):253-256

利用激光消融/激光诱导荧光的方法测量了MgH分子A²Π～X²Σ⁺的色散荧光谱, 并通过分析实验光谱获得了MgH分子的A²Π(v′=0)～X²Σ⁺(v〞=0,1)跃迁的弗朗克-康登因子和相应的跃迁频率. 同时也用理论计算方法计算出MgH分子A²Π(v′=0)～X²Σ⁺(v〞=0,1)的弗朗克-康登因子和跃迁频率. 实验结果、理论结果和其他文献中的理论结果是一致的.     

17.

Effect of unitarization on the amplitudes for the decays K₁⁰ → π⁺π^? and K⁺ → π⁺π⁺π^?     

E. P. Shabalin 《Physics of Atomic Nuclei》2010,73(11):1908-1915

The unitarization of the amplitude for the decay process K ₁⁰ → π⁺π⁻ and allowance for the rescattering of final-state pions in the decay process K ⁺ → π⁺π⁺π⁻ make it possible to evaluate, by using the parameters extracted from data on K → 2π decays, the K ⁺ → π⁺π⁺π⁻ decay width. The result agrees with the experimental width value at a level of a few percent. Allowance for corrections for higher order terms of the momentum expansion of the amplitude for the decay process K ⁺ → π⁺π⁺π⁻ leads to the slope-parameter value of g ₊₊₋^th = 0.2182, which agrees with its experimental counterpart, g ₊₊₋^exp = 0.2154 ± 0.0035.     

18.

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.     

19.

N₂O⁺离子A²Σ⁺电子态的光解动力学研究          下载免费PDF全文

徐海峰  李奇峰  周晓国  戴静华  刘世林  马兴孝 《物理学报》2004,53(6):1759-1765

用一束波长为360.55nm的激光，通过N2O分子的（3+1）共振多光子电离（REMPI）过程制备纯净且布居完全处于X2Π(000)态的母体离子N2O+，然后用另一束波长在275—328nm范围内的可调谐激光将制备的N2O+离子激发至预解离电子态A2Σ+.实验发现，由于解离碎片NO+所具有的一定的反冲速度，其TOF质谱峰明显比N2O+母体宽.通过分析NO+碎片TOF质谱峰形状，得到了解离产物的总平均平动能〈ET〉；通过考察〈ET〉随光解能量的变化，发现光解能量在32000cm-1附近约250cm-1的变化 关键词： N2O+离子A2Σ+态 TOF质谱峰 预解离机理     

20.

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.     

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

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

Study of hot bands in the B2Σ+u-X2Σ+g system of C-2 anion

Optical heterodyne magnetic rotation enhanced velocity modulation spectroscopy was employed to observe the visible absorption spectra of the B^2Σ^+_u-X^2Σ^+_g electronic transition of C^-_2. Four hot bands (0,1), (1,2), (2,3) and (3,4) have been observed and the band (3,4) is measured directly for the first time, so far as we know, by absorption. A rotational analysis was carried out to obtain molecular constants. With the Franck－Condon principle and the vibrational Boltzmann distribution, we have estimated the vibrational temperature of C^-_2 to be about 3000K.     

Perturbations in the A1Π-X1Σ+ system of the BeO molecule

All perturbations observed by Lagerqvist (Thesis, University of Stockholm, 1948) in the A¹Π-X¹Σ⁺ transition have been assigned to a³Π₂, a³Π₁, and X¹Σ⁺ states. Vibrational and rotational constants of the a³Π state as well as electronic parameters for A ～ X, A ～ a, and a ～ X interactions have been determined.

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).     

射流冷却AlO自由基B2Σ+—X2Σ+光谱研究

利用铝电极放电产生的Al原子与O₂反应生成AlO自由基,在超声射流冷却下在43 0—480nm波长范围观测到AlO自由基B—X跃迁的激光诱导荧光激发谱.光谱振动结构分析表明 所有的谱带属于V′-V″=1,2,3跃迁,并获得基态和激发态的振动频率与非谐性常数.另外还 对其中(1,4)谱带的转动结构进行标识,并得到相应的转动常数和离心畸变系数.对从基态 振动能级V″=5向上跃迁的谱带强度增强进行了讨论. 关键词： 光谱 AlO     

The Ångström (B1Σ+-A1Π) band system of 13C18O

The Ångström (B¹Σ⁺-A¹Π) band system of the ¹³C¹⁸O molecule, excited in a hollow-cathode discharge tube, has been observed in the region 4100–6500Å. All the eight bands of the system, viz., 1-0, 1-1, 0-0, 0–1, 0–2, 0–3, 0–4, and 0–5 were photographed under high resolution and their rotational analyses, except for the apparently complex 0-0 band, have been carried out. Vibrational constants of the B and A states have been obtained from the band origin data. The derived molecular constants (in cm^?1, except r_e in Å) of the B-A system of¹³C¹⁸O are

OCS经由F 31Π里德堡态生成CO(X1Σ+)+S(1D2)产物的波长相关性光解离

本文利用时间切片离子速度成像技术在134∽140 nm波段研究了OCS分子经由F 3¹Π里德堡态的真空紫外光解离动力学. 在选取的5个分别对应OCS(F 3¹Π, v₁=0∽4)的伸缩振动激发的光解波长，实验测得了来自CO(X¹Σ⁺)+S(¹D₂)产物通道的SS(¹D₂))实验影像，并获得了总平动能谱和CO(X¹Σ⁺, v)共生产物的振动布居及角分布. 结果分析表明OCS分子解离生成CO(X¹Σ⁺)+S(¹D₂)产物的过程经历了上态F 3¹Π 与C_?v和C_s构型的下电子态间非绝热耦合过程. 实验结果显示了很强的波长相关性：OCS (F 3¹Π, v₁)的较低转动激发态(v₁=0∽2)和较高转动激发态(v₁=3, 4)的CO(X¹Σ⁺)产物的振动布居和角分布具有显著差异，表明该解离过程中具有不同的解离机理. 本结果提供了振动耦合可能对真空紫外光解离动力学产生关键作用的相关证据.     

Lifetime vibrational interference during the NO 1s-1π* resonant excitation studied by the NO+(A 1Π → X 1Σ+) fluorescence

Dispersed fluorescence from fragments formed after the de-excitation of the 1s^-1π^* resonances of N^*O and NO^* has been measured in the spectral range of 118–142 nm. This range is dominated by lines of atomic nitrogen and oxygen fragments and by the bands in the NO⁺ ion which result from the participator Auger decay of the 1s^-1π^* resonances. Ab-initio calculations of the transition probabilities between vibrational levels during the reaction NO N^*O ⇒ NO were used to explain the observed intensity dependence for the fluorescence bands on the exciting-photon energy across the resonances and on both v^′ and v^′′ vibrational quantum numbers. The multiplet structure of the 1s^-1π^* resonance and lifetime vibrational interference explain the observed exciting-photon energy dependence of the fluorescence intensity. A strong spin-orbit coupling between singlet and triplet states of NO⁺ is proposed to reduce additional cascade population of the state via radiative transitions from the and states and to explain remaining differences between measured and calculated integral fluorescence intensities.     

LaCl分子结构与基态X1Σ+势能函数

用能量一致相对论有效核芯势和参阅文献基础上添加极化函数4f2g的价基组,在密度泛函理论(DFT)、多体微扰MPn和组态相关理论QCISD水平上计算了LaCl分子结构、离解能和振动频率.根据原子分子反应静力学原理,导出LaCl分子基态可能的电子状态和离解极限,用DFT中的B3LYP方法计算了基态X1Σ+势能曲线,拟合得到了MurrellSorbie解析势能函数及其在平衡位置附近的Dunham展开式,由此计算的振转常数与实验光谱数据完全符合.得到的解析势能函数可用于计算振转光谱精细跃迁结构和原子分子碰撞反应动力学过程 关键词： LaCl 相对论有效核芯势 解析势能函数 振转光谱常数     

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.     

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

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.     

Mg-CO(X1Σ+)体系的冷碰撞动力学

应用量子散射动力学方法, 研究了电场条件下Mg-CO体系的冷碰撞动力学性质, 探索了外电场对碰撞体系低场追索态的弹性和非弹性截面的影响, 为碱土金属Mg原子感应冷却CO分子提供理论预测.     

MgH的A2Π-X2Σ+振动跃迁的Frank-Condon因子和带头

利用激光消融/激光诱导荧光的方法测量了MgH分子A²Π～X²Σ⁺的色散荧光谱, 并通过分析实验光谱获得了MgH分子的A²Π(v′=0)～X²Σ⁺(v〞=0,1)跃迁的弗朗克-康登因子和相应的跃迁频率. 同时也用理论计算方法计算出MgH分子A²Π(v′=0)～X²Σ⁺(v〞=0,1)的弗朗克-康登因子和跃迁频率. 实验结果、理论结果和其他文献中的理论结果是一致的.     

Effect of unitarization on the amplitudes for the decays K10 → π+π? and K+ → π+π+π?

The unitarization of the amplitude for the decay process K ₁⁰ → π⁺π⁻ and allowance for the rescattering of final-state pions in the decay process K ⁺ → π⁺π⁺π⁻ make it possible to evaluate, by using the parameters extracted from data on K → 2π decays, the K ⁺ → π⁺π⁺π⁻ decay width. The result agrees with the experimental width value at a level of a few percent. Allowance for corrections for higher order terms of the momentum expansion of the amplitude for the decay process K ⁺ → π⁺π⁺π⁻ leads to the slope-parameter value of g ₊₊₋^th = 0.2182, which agrees with its experimental counterpart, g ₊₊₋^exp = 0.2154 ± 0.0035.     

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.     

N2O+离子A2Σ+电子态的光解动力学研究

用一束波长为360.55nm的激光，通过N2O分子的（3+1）共振多光子电离（REMPI）过程制备纯净且布居完全处于X2Π(000)态的母体离子N2O+，然后用另一束波长在275—328nm范围内的可调谐激光将制备的N2O+离子激发至预解离电子态A2Σ+.实验发现，由于解离碎片NO+所具有的一定的反冲速度，其TOF质谱峰明显比N2O+母体宽.通过分析NO+碎片TOF质谱峰形状，得到了解离产物的总平均平动能〈ET〉；通过考察〈ET〉随光解能量的变化，发现光解能量在32000cm-1附近约250cm-1的变化 关键词： N2O+离子A2Σ+态 TOF质谱峰 预解离机理     

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.