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.

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	15 624.67(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.

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     

4.

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.

	$\text{v′}{}_{\mathrm{E}}$	$\text{E}{}^2\text{Σ}{}^{\mathrm{+}}$	$\text{v′}{}_{\mathrm{F}}$	$\text{F}{}^2\text{Π}$
$\text{T}{}_{\mathrm{v\prime 0}}$	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)

     

5.

ESR aspects of the Mn²⁺−Cu²⁺ coupled pair     

E. Buluggiu 《Journal of Physics and Chemistry of Solids》1980,41(1):43-45

Recent ESR experimental data on Mn²⁺?Cu²⁺ pairs, obtained by doping with manganese the dimeric Cu (pyridine N-oxide) Cl₂·.H₂O complex, are interpreted by means of a strong isotropic exchange model. Theg values of the pair and the hyperfine constants at the manganese and copper nuclei, for the observed effective spin S = 2, are given by the relations

$\text{g =}\text{7}\text{6}\text{g}{}_{\mathrm{Mn}}\text{?}\text{1}\text{6}\text{g}{}_{\mathrm{Cu}}$

,

$\text{A}\text{?}{}_{\mathrm{Mn}}\text{=}\text{7}\text{6}\text{A}{}_{\mathrm{Mn}}\text{,}\text{A}\text{?}{}_{\mathrm{Cu}}\text{= ?}\text{1}\text{6}\text{A}{}_{\mathrm{Cu}}$

, where g_Mn, g_Cu,A_Mn and A_Cu are the characteristic single-ion values for the quoted constants. The antiferromagnetic coupling between the Mn²⁺ spin $\text{(}\text{5}\text{2}\text{)}$ and the Cu²⁺ spin $\text{(}\text{1}\text{2}\text{)}$ is responsible for the observed g values, all measurably lower than the free electron value. Also to be noted are the enhancement of the hyperfine constant at the manganese nucleus, and the curious change of sign for that at the copper nucleus.     

6.

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     

7.

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

     

8.

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.     

9.

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.     

10.

Laser spectroscopy of CuS: Analysis of the A²Σ-X²Π_i system     

F. David  M. Douay  Y. Lefebvre 《Journal of Molecular Spectroscopy》1985,112(1):115-126

Laser excitation spectra of the A²Σ-X²Π_i system have been recorded for ⁶³CuS and ⁶⁵CuS isotopic molecules with a single-mode dye laser operating in the region 17000–18000 cm^?1. For highly overlapped sequences, use of a monochromator as a narrow band filter was necessary to allow rotational analysis. A simultaneous fit of all eight analyzed bands has led to the following spectroscopic constants for ⁶³CuS (in cm^?1):

	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

     

11.

F₂ Σ⁺ -X ²Σ ⁺Band System of Cobalt Carbide     

郭静茹  张朝霞  王婷婷  陈从香  陈旸 《化学物理学报》2008,21(6):505-509

用脉冲直流放电产生Xe原子亚稳态5p56s[3/2]2和5p56s′[1/2]0.在单光子28000－42000cm-1能量范围内,结合飞行时间质谱技术获得Xe原子共振增强激发光谱.光谱分析表明,所有谱线来源于Xe原子5p56s[3/2]2和5p56s′[1/2]0两个亚稳态吸收单个光子向偶宇称np′、nf′自电离Rydberg态序列的跃迁.实验观测到许多新的自电离能级,并获得更精确和系统的能级位置和量子亏损值数据.     

12.

e⁺e^－→π⁺π^－π⁺π^－形状因子拟合     

翁瑶  胡海明  王骏 《中国物理 C》2007,31(5):419-422

基于BABAR实验组对e⁺e^－→π⁺π^－π⁺π^－的反应截面的测量结果, 用VMD模型给出的理论截面拟合实验数据, 首次从单一反应道得到π⁺π^－π⁺π^－末态形状因子的所有参数值.     

13.

BF分子A¹Π→X¹Σ⁺带系与b³Σ⁺→a³Π带系的Franck-Condon因子计算          下载免费PDF全文

张中明  熊烨 《物理学报》1997,46(11):2124-2129

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：     

14.

The A²Π-X²Π system of the SbO molecule     

Walter J Balfour  Ram S Ram 《Journal of Molecular Spectroscopy》1984,105(1):246-259

The emission spectrum of the A²Π-X²Π system of the SbO molecule has been photographed under high resolution, and the rotational structure in eight bands of the ${}^2\text{Π}{}_{\mathrm{<mtext>3</mtext><mtext>2</mtext>}}\text{-}{}^2\text{Π}{}_{\mathrm{<mtext>3</mtext><mtext>2</mtext>}}$ component, involving v′ = 0–2 and v″ = 1–4, has been analyzed for both isotopic molecules ¹²¹SbO and ¹²³SbO. The observed rotational lines of the corresponding ${}^2\text{Π}{}_{\mathrm{<mtext>1</mtext><mtext>2</mtext>}}\text{-}{}^2\text{Π}{}_{\mathrm{<mtext>1</mtext><mtext>2</mtext>}}$ component are broad, with a width of about 0.2 cm^?1 varying little with J. It is suggested that these broad lines represent unresolved components arising from magnetic hyperfine interaction with ¹²¹Sb or ¹²³Sb nuclei. Isotopic shift observations contradict earlier vibrational assignments in the ${}^2\text{Π}{}_{\mathrm{<mtext>1</mtext><mtext>2</mtext>}}\text{-}{}^2\text{Π}{}_{\mathrm{<mtext>1</mtext><mtext>2</mtext>}}$ subsystem and indicate that the A state is inverted in agreement with expectations from related systems. The principal molecular constants (in cm^?1) obtained for ¹²¹SbO are

State	$\text{v}$	$\text{T}{}_{\mathrm{v}}$	$\text{B}{}_{\mathrm{v}}$	$\text{D}{}_{\mathrm{v}}\text{× 10}{}^6$	$\text{γ}{}_{\mathrm{v}}$	$\text{p}{}_{\mathrm{v}}$	$\text{a}{}_{\mathrm{v}}\text{× 10}{}^6$
$\text{A}{}^2\text{Σ}{}^{\mathrm{?}}$	0	17924.335 (7)	0.17989 (4)	0.177 (7)	0.03853 (7)
$\text{X}{}^2\text{Π}{}_{\mathrm{<mtext>1</mtext><mtext>2</mtext>}}$	1	842.574 (7)	0.18701 (4)	0.163 (7)		0.01496 (9)
	0	432.566 (6)	0.18818 (4)	0.162 (7)		0.01508 (9)
$\text{X}{}^2\text{Π}{}_{\mathrm{<mtext>3</mtext><mtext>2</mtext>}}$	1	411.289 (7)	0.18724 (4)	0.184 (7)			?0.96 (6)
	0	—	0.18839 (4)	0.160 (7)			?0.11 (6)

     

15.

基于从头算势能面对S^-(²P)+H₂(¹Σ⁺_g)→SH^-(¹Σ)+H(²S)反应的量子含时波包计算     

马宏宇  张成园  宋玉志  马凤才  李永庆 《化学物理学报》2022,(2):338-344

本文基于离子分子SH₂^-基态势能面,应用含时波包方法研究了反应S^-(²P)+H₂(¹Σ⁺_g)→SH^-(¹Σ)+H(²S)的动力学行为. 给出了反应几率和积分截面随碰撞能的变化关系,结果表明,在讨论的所有碰撞能量范围内二者均存在显著的振荡结构. 当初始转动量子数j=0,2,4,6,8,10和振动量子数v=0,1,2,3,4时,从总反应几率数值计算中可以看出,双原子H₂的振动激发和转动激发显著提高了反应活性. 同时积分散射截面的理论值与前人的实验值相符合.     

16.

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     

17.

Study of the reactions π⁺p → π⁺p π⁰π⁰ and π⁺p → π⁺p π⁰π⁰π⁰ at 3.5 GeV     

P. Mine  G. Irwin  F. Jacquet  A. Halsteinslid  E. Lillestol  K. Miklebost  P. Davis  D. Fournier  J.Y. Grandpeix  J.F. Grivaz  J.J. Veillet 《Nuclear Physics B》1977,124(4):365-390

     

18.

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

State	$\text{T}{}_{\mathrm{e}}$	$\text{ω}{}_{\mathrm{e}}$	$\text{ω}{}_{\mathrm{e}}\text{χ}{}_{\mathrm{e}}$	$\text{B}{}_{\mathrm{e}}$	$\text{10}{}^3\text{α}{}_{\mathrm{e}}$	$\text{10}{}^7\text{D}{}_{\mathrm{e}}$
$\text{X}{}^2\text{Π}{}_{\mathrm{<mtext>1</mtext><mtext>2</mtext>}}$	0	818.7	4.2	—	—	—
$\text{X}{}^2\text{Π}{}_{\mathrm{<mtext>3</mtext><mtext>2</mtext>}}$	x ≈ 2272	814.1	4.3	0.35920	2.38	2.8
$\text{A}{}^2\text{Π}{}_{\mathrm{<mtext>1</mtext><mtext>2</mtext>}}$	21 467.4	565.8	2.9	—	—	—
$\text{A}{}^2\text{Π}{}_{\mathrm{<mtext>3</mtext><mtext>2</mtext>}}$	x + 18 521.7	570.4	2.6	0.28856	1.82	2.9

     

19.

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.     

20.

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).     

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

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

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     

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.

ESR aspects of the Mn2+−Cu2+ coupled pair

Recent ESR experimental data on Mn²⁺?Cu²⁺ pairs, obtained by doping with manganese the dimeric Cu (pyridine N-oxide) Cl₂·.H₂O complex, are interpreted by means of a strong isotropic exchange model. Theg values of the pair and the hyperfine constants at the manganese and copper nuclei, for the observed effective spin S = 2, are given by the relations

$\text{g =}\text{7}\text{6}\text{g}{}_{\mathrm{Mn}}\text{?}\text{1}\text{6}\text{g}{}_{\mathrm{Cu}}$

,

$\text{A}\text{?}{}_{\mathrm{Mn}}\text{=}\text{7}\text{6}\text{A}{}_{\mathrm{Mn}}\text{,}\text{A}\text{?}{}_{\mathrm{Cu}}\text{= ?}\text{1}\text{6}\text{A}{}_{\mathrm{Cu}}$

, where g_Mn, g_Cu,A_Mn and A_Cu are the characteristic single-ion values for the quoted constants. The antiferromagnetic coupling between the Mn²⁺ spin $\text{(}\text{5}\text{2}\text{)}$ and the Cu²⁺ spin $\text{(}\text{1}\text{2}\text{)}$ is responsible for the observed g values, all measurably lower than the free electron value. Also to be noted are the enhancement of the hyperfine constant at the manganese nucleus, and the curious change of sign for that at the copper nucleus.     

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     

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

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.     

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.     

Laser spectroscopy of CuS: Analysis of the A2Σ-X2Πi system

Laser excitation spectra of the A²Σ-X²Π_i system have been recorded for ⁶³CuS and ⁶⁵CuS isotopic molecules with a single-mode dye laser operating in the region 17000–18000 cm^?1. For highly overlapped sequences, use of a monochromator as a narrow band filter was necessary to allow rotational analysis. A simultaneous fit of all eight analyzed bands has led to the following spectroscopic constants for ⁶³CuS (in cm^?1):

F2 Σ+ -X 2Σ +Band System of Cobalt Carbide

用脉冲直流放电产生Xe原子亚稳态5p56s[3/2]2和5p56s′[1/2]0.在单光子28000－42000cm-1能量范围内,结合飞行时间质谱技术获得Xe原子共振增强激发光谱.光谱分析表明,所有谱线来源于Xe原子5p56s[3/2]2和5p56s′[1/2]0两个亚稳态吸收单个光子向偶宇称np′、nf′自电离Rydberg态序列的跃迁.实验观测到许多新的自电离能级,并获得更精确和系统的能级位置和量子亏损值数据.     

e+e－→π+π－π+π－形状因子拟合

基于BABAR实验组对e⁺e^－→π⁺π^－π⁺π^－的反应截面的测量结果, 用VMD模型给出的理论截面拟合实验数据, 首次从单一反应道得到π⁺π^－π⁺π^－末态形状因子的所有参数值.     

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：     

The A2Π-X2Π system of the SbO molecule

The emission spectrum of the A²Π-X²Π system of the SbO molecule has been photographed under high resolution, and the rotational structure in eight bands of the ${}^2\text{Π}{}_{\mathrm{<mtext>3</mtext><mtext>2</mtext>}}\text{-}{}^2\text{Π}{}_{\mathrm{<mtext>3</mtext><mtext>2</mtext>}}$ component, involving v′ = 0–2 and v″ = 1–4, has been analyzed for both isotopic molecules ¹²¹SbO and ¹²³SbO. The observed rotational lines of the corresponding ${}^2\text{Π}{}_{\mathrm{<mtext>1</mtext><mtext>2</mtext>}}\text{-}{}^2\text{Π}{}_{\mathrm{<mtext>1</mtext><mtext>2</mtext>}}$ component are broad, with a width of about 0.2 cm^?1 varying little with J. It is suggested that these broad lines represent unresolved components arising from magnetic hyperfine interaction with ¹²¹Sb or ¹²³Sb nuclei. Isotopic shift observations contradict earlier vibrational assignments in the ${}^2\text{Π}{}_{\mathrm{<mtext>1</mtext><mtext>2</mtext>}}\text{-}{}^2\text{Π}{}_{\mathrm{<mtext>1</mtext><mtext>2</mtext>}}$ subsystem and indicate that the A state is inverted in agreement with expectations from related systems. The principal molecular constants (in cm^?1) obtained for ¹²¹SbO are

基于从头算势能面对S-(2P)+H2(1Σ+g)→SH-(1Σ)+H(2S)反应的量子含时波包计算

本文基于离子分子SH₂^-基态势能面,应用含时波包方法研究了反应S^-(²P)+H₂(¹Σ⁺_g)→SH^-(¹Σ)+H(²S)的动力学行为. 给出了反应几率和积分截面随碰撞能的变化关系,结果表明,在讨论的所有碰撞能量范围内二者均存在显著的振荡结构. 当初始转动量子数j=0,2,4,6,8,10和振动量子数v=0,1,2,3,4时,从总反应几率数值计算中可以看出,双原子H₂的振动激发和转动激发显著提高了反应活性. 同时积分散射截面的理论值与前人的实验值相符合.     

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     

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

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.     

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).