Fourier transform spectroscopy of the A3Π-X3Σ− transition of NH

The A³Π-X³Σ⁻ transition of NH has been observed using a high-resolution Fourier transform spectrometer. The first three vibrational levels in each state were observed and the vibrational, fine structure, and rotational constants obtained.     

BN分子A~3Π-X~3Π带系Franck-Condon因子计算

利用以前我们得到的双原分子的振转波函数，计算了ＢＮ分子Ａ３Π－Ｘ３Π带系的Ｆｒａｎｃｋ－Ｃｏｎｄｏｎ因子。计算中转动量子数的值由Ｊ＝０取至Ｊ＝１８０，结果适用于低温、高温和强激波条件。     

The dipole moment function of CO(a 3Π)

The dipole moment function of the a ³Π state of CO is calculated using the multi-configuration self-consistent-field method of Wahl and Das. Only the dominant valence charge-transfer correlation configurations are mixed with the Hartree-Fock configuration since only the region between the classical turning points of the v = 1 vibrational level is considered. The calculated function does not agree with the shape of the fitted dipole moment function of Wicke et al. Configurations chosen on the basis of the model of optimized valence configurations do not determine an accurate dipole moment function for an open shell system.     

Rotational analysis of the a3Π-X1Σ+ bands of GaD

A new method of producing strong and clean emission spectra of the gallium hydride/deuteride molecule has been developed. Five bands belonging to the gallium deuteride molecule (GaD) have been photographed under high resolution. The rotational analyses of the bands lying at 5669.14 Å (0-0) and 5675.10 Å (1-1) in the a³Π₁-X¹Σ⁺ transition, 5761.0 Å (0-0) and 5766.20 Å (1-1) in the a³Π_0⁺-X¹Σ⁺ transition, and 5760.85 Å (0-0) in the a³Π_0⁻-X¹Σ⁺ transition have been performed. Accurate rotational constants (B, D) have been determined for the X¹Σ⁺, a³Π_0^± and a³Π_1^± states. The Λ doubling in the a³Π₀ (v = 0) and a³Π₁ (v = 0 and 1) states are obtained.     

Formation of N2 C3Πu and B3Πg by dissociative recombination of Ar 2 + in Ar+N2 early afterglow

The hf pulse excited Ar + N₂ mixtures and early afterglow are investigated at total pressures from 266 to 1995 Pa using nitrogen of 0·05–0·5% concentration. The time-resolved intensity of Ar I atomic lines and N₂ (2nd pos., 1st pos. and 1st neg.) band systems exhibit an intense early afterglow (0·3 ms). Both the decay of electron densityn _e and that of molecular Ar ₂ ⁺ ions and enhancement of coefficient of dissociative recombination due to electron temperature decrease after the pulse lead to the formation of characteristic secondary maximum of Ar I spectral line and N₂ molecular band intensities in the momentt _m after cut-off the pulse. The values oft _m(B³_g)>t _m(C³_u)>t _m(Ar I) decrease with increasing total pressure and increase with growing concentration of N₂ in Ar. In the afterglow period the Ar ₂ ⁺ dissociatively recombine in 5p and 4p Ar states. As a result of radiative transitions the metastable Ar (³P_2,0) atoms are formed which consequently due to collisions with N₂ molecules create electronically excited N₂. With increasing nitrogen concentration this effect becomes less pronounced and at concentration of N₂ greater than 0·5% it is negligible.     

The A3Π-X0+, 1 band system of the SeO molecule

A new weak emission band system of the SeO molecule consisting of 34 band heads degraded to shorter wavelengths has been observed for the first time in the spectral region 6730–8570 Å. The vibrational analysis of the system suggests that it arises from the transition A³Π_reg-X0⁺, 1. All the five subsystems allowed by the selection rule $\text{ΔΩ}\text{= 0}$, ±1 have been identified. The constants in cm^?1 derived for the A³Π state are

     

8.

Fourier spectroscopy of the Asundi system (a′3Σ+-a3Π) of 13C16O     

《Journal of Molecular Spectroscopy》1986,118(2):363-382

The Asundi system (a′³Σ⁺-a³Π) of ¹³C¹⁶O has been studied between 3500 and 12 000 cm⁻¹ by high-resolution Fourier transform spectroscopy. The 10 bands, 0-0, 0−1, 1−0, 1−1, 1−2, 2−0, 2−1, 3−0, 4−0, and 4−2, were analyzed taking into account the strong perturbations appearing in the a′³Σ⁺ (v = 0,…,4) levels. Accurate perturbation parameters were obtained for all interacting states.     

9.

用微扰增强双共振对Na2 2 3Πg和3 3Πg能级进行新观测     

崔成哲  陈峥  刘耀明  李丽 《化学物理学报》2004,17(3):269-278

Na22^3Пg和3^3Пg态在34860cm^-1(相对基态Te)和3s+3d解离限之间的Ω=0，1，2能级进行了脉冲激光微扰增强双共振探测、观测到两个态之间强烈的相互微扰．给出忽略微扰情况下Ω=0能级的Tv和Bv。     

10.

CW Optical-Optical Double Resonance studies of the 23Πg, 33Πg, 43Πg+, and 13Δg Rydberg states of Na2     

《Journal of Molecular Spectroscopy》1986,117(2):245-282

The 2³Π_g, 3³Π_g, 4³Σ_g⁺, and 1³Δ_g states of the Na₂ molecule are observed by sub-Doppler Perturbation Facilitated Optical-Optical Double Resonance (PFOODR) spectroscopy. Absolute vibrational assignments and molecular constants are obtained for two of these states (3³Π_g, v = 0–25 observed, and 4³Σ_g⁺, v = 3–5, 13, 14 observed). Tentative vibrational assignments and provisional molecular constants are obtained for the 2³Π_g (v = 43–89 observed) and 1³Δ_g (v = 31–35, 40, 46–51 observed) states. Spin-orbit, spin-spin, and hyperfine splittings are observed. The direct ³Λ_g⁺ → a³Σ_u, 2³Π_g ∼ 3³Π_g perturbation-induced, and collision-induced contributions of these four ³Λ_g states to the ubiquitous Na-vapor violet and ultraviolet emission bands are discussed.     

11.

UC分子基态~3Π的量子力学计算     

王红艳  高涛  朱正和  傅依备  汪小琳  孙颖 《原子与分子物理学报》2000,17(1):17-21

基于群论和量子力学计算,导出UC气体的基电子状态为3Π,其平衡核间距和离解能,分别为0.1852nm和4.5470eV。同时,用量子力学的MP2方法计算得到势能曲线,由此导出基电子状态的Murrell-Sorbie势能函数,并计算出能量,光谱和热力学性质,气态UC(X3Π)的标准生成烩ΔHf为808.06J/mol,定容热容Cp为31.288J/mol,绝对熵S为235.76J/mol.K。     

12.

Theoretical study of the dynamics of the reaction C(3P)+CH(X2Π)     

Hehua Zhang  Changjin Hu  Qiang Wei 《Molecular physics》2013,111(23-24):2503-2509

     

13.

High resolution Fourier spectroscopy of P2 infrared emission spectrum: Analysis of two new systems b3Πg → w3Δu and A1Πg → W1Δu     

C Amiot  C Effantin  J d&#x;Incan  J Verges 《Journal of Molecular Spectroscopy》1978,72(2):189-199

The investigation of the emission infrared spectrum of P₂ was performed with a high resolution Fourier spectrometer. Two new electronic systems were attributed to b³Π_g → w³Δ_u and A¹Π_g → W¹Δ_u transitions. The molecular parameters are obtained by a complete fitting procedure. The main equilibrium constants of the new states are (in cm^?1):

$\text{ω}{}^3\text{Δ}{}_{\mathrm{u}}\text{T}{}_{\mathrm{e}}\text{= 243228.07 ω}{}_{\mathrm{e}}\text{= 591.3 ω}{}_{\mathrm{e}}\text{X}{}_{\mathrm{e}}\text{= 2.5}$

$\text{B}{}_{\mathrm{e}}\text{= 0.256040 δ}{}_{\mathrm{e}}\text{= 0.001409 D}{}_{\mathrm{e}}\text{= 19.0 X 10}{}^{\mathrm{?8}}$

$\text{W}{}^1\text{Δ}{}_{\mathrm{u}}\text{T}{}_{\mathrm{e}}\text{= 31096.64 W}{}_{\mathrm{e}}\text{= 627.206 W}{}_{\mathrm{e}}\text{X}{}_{\mathrm{e}}\text{= 2.331}$

$\text{B}{}_{\mathrm{e}}\text{= 0.2628 δ}{}_{\mathrm{e}}\text{= 0.0014 D}{}_{\mathrm{e}}\text{= 23 X 10}{}^{\mathrm{?8}}$

     

14.

High-resolution Fourier spectrometry of 15N2 infrared emission spectrum: Extensive analysis of the B3Πg-A3Σu+ system     

《Journal of Molecular Spectroscopy》1986,116(1):43-47

The emission spectrum of the B³Π_g-A³Σ_u⁺ system of the ¹⁵N₂ molecule was recorded between 3500 and 12 500 cm⁻¹ with a high-resolution Fourier spectrometer. Twelve bands with 0 < v′ < 5 and 0 < v″ < 9 are analyzed. The molecular parameters of the B³Π_g and A³Σ_u⁺ states are obtained by a complete fitting procedure. Derived values of equilibrium constants are deduced; the Franck-Condon factors are calculated for the B-A system of ¹⁵N₂.     

15.

BCl分子X~1Σ~+,a~3Π和A~1Π态的光谱性质          下载免费PDF全文

刘慧  邢伟  施德恒  孙金锋  朱遵略 《物理学报》2014,(12):142-150

采用Davidson修正的内收缩多参考组态相互作用方法(MRCI+Q)及Dunning等的相关一致基aug-ccpV6Z计算了BCl分子X1Σ+,a3Π和A1Π态的势能曲线.利用总能量外推公式,将这3个态的总能量分别外推至完全基组极限.对势能曲线进行核价相关修正及相对论修正计算,得到了同时考虑这两种修正的外推势能曲线.拟合势能曲线得到了3个态的主要光谱常数Te,Re,ωe,ωexe,Be,αe和De等,它们与已有的实验结果较为一致.利用获得的势能曲线,通过求解双原子分子核运动的径向Schrdinger方程,找到了BCl分子X1Σ+,a3Π和A1Π态的全部振动态,并得到了相应的振动能级和惯性转动常数等分子常数.还计算了a3Π—X1Σ+和A1Π—X1Σ+的跃迁偶极矩、Franck-Condon因子,预测了若干跃迁的辐射寿命.     

16.

用微扰增强双共振对Na_22~3Π_g和3~3Π_g能级进行新观测(英文)     

崔成哲  陈峥  刘耀明  李丽 《化学物理学报》2004,(3)

Na2 2 3 Πg 和 33 Πg 态在 3486 0cm-1(相对基态Te)和 3s+3d解离限之间的Ω =0 ,1,2能级进行了脉冲激光微扰增强双共振探测 .观测到两个态之间强烈的相互微扰 .给出忽略微扰情况下Ω =0能级的Tv 和Bv.     

17.

氮分子B3Πg激发态的光谱研究     

赵晓辉  张连水  张贵银  孙博  李晓苇 《光谱学与光谱分析》2005,25(3):334-336

在较低气压(4Torr)条件下采用直流辉光放电激发氮分子气体,得到了氮分子放电等离子体在320～470nm范围内的发射谱,其形状为一等间隔的谱线序列,并沿长波方向谱线强度逐渐变小。通过计算分析对谱线进行了标定,确定该组谱线是由处于C^3Πg激发态低振动能级的氮分子向B^3Πg态不同振动能级的辐射跃迁所产生;在此基础上计算出氮分子B^3Πg态的振动频率为1738．50cm^-1。结合相关的能级参数计算了C^3Πg(v=0)→B^3Πg(v″=0～5)之间的Frank-Condon跃迁因子,实验所得的谱线强度与之符合得很好。     

18.

Multireference calculation of lifetime of A~2Π_u state in nitrogen-molecule cation          下载免费PDF全文

闫冰  冯伟 《中国物理 B》2010,19(3):33303-033303

This paper utilizes multireference configuration interaction theory to calculate the lifetime of A2Πu state for nitrogen molecular ion N+2.It obtains the transition moment function for A2Πu→X2Σ+ g,Franck-Condon factors between vibrational levels of the two states.The calculated lifetimes are 16.81,14.62,13.10,12.18,11.40,and 11.64 μs forv'= 0,1,2,3,4,5 vibrational levels of A2Πu state,respectively,which are in excellent agreement with available experimental values.     

19.

Experimental study of the Na₂ 3Π_g state     

Chin-Chun Tsai  Ray-Yuan Chang  Thou-Jen Whang 《Journal of Molecular Spectroscopy》2005,232(1):66-72

The 3¹Π_g state of Na₂ is experimentally investigated by using high resolution cw optical-optical double resonance spectroscopy. A single line Ar⁺ laser (total of 9 lines) is used to pump the sodium dimers from thermally populated ground state to the intermediate B¹Π_u state. Then a single mode Ti:sapphire laser is used to probe the 3¹Π_g state. Violet fluorescence from highly Rydberg excited states (mainly 2³Π_g or 3³Π_g states which are transferred from 3¹Π_g state via collisions) to the state is monitored by a filtered photomultiplier tube and a lock-in amplifier. Compared with previous studies [C.C. Tsai, J.T. Bahns, W.C. Stwalley, J. Chem. Phys. 99 (1993) 7417], a wider range of rotational quantum numbers of data field are observed. A set of Dunham coefficients and the Rydberg-Klein-Rees potential energy curve of the 3¹Π_g state are deduced from all the observed rovibrational levels.     

20.

Rotational analysis of the a3Π(0+, 1) → X1Σ+ system of 11BI     

《Journal of Molecular Spectroscopy》1987,121(2):453-464

     

	$\text{T}{}_{\mathrm{e}}$	$\text{ω}{}_{\mathrm{e}}$	$\text{ω}{}_{\mathrm{e}}\text{x}{}_{\mathrm{e}}$
$\text{A}{}_3{}^3\text{Π}{}_2$	16 758	$\text{Δ}\text{G(}\text{1}\text{2}\text{) = 980}$
$\text{A}{}_2{}^3\text{Π}{}_1$	16 442	996	7.0
$\text{A}{}_1{}^3\text{Π}{}_0$	16 131	994	6.5

Fourier spectroscopy of the Asundi system (a′3Σ+-a3Π) of 13C16O

The Asundi system (a′³Σ⁺-a³Π) of ¹³C¹⁶O has been studied between 3500 and 12 000 cm⁻¹ by high-resolution Fourier transform spectroscopy. The 10 bands, 0-0, 0−1, 1−0, 1−1, 1−2, 2−0, 2−1, 3−0, 4−0, and 4−2, were analyzed taking into account the strong perturbations appearing in the a′³Σ⁺ (v = 0,…,4) levels. Accurate perturbation parameters were obtained for all interacting states.     

用微扰增强双共振对Na2 2 3Πg和3 3Πg能级进行新观测

Na22^3Пg和3^3Пg态在34860cm^-1(相对基态Te)和3s+3d解离限之间的Ω=0，1，2能级进行了脉冲激光微扰增强双共振探测、观测到两个态之间强烈的相互微扰．给出忽略微扰情况下Ω=0能级的Tv和Bv。     

CW Optical-Optical Double Resonance studies of the 23Πg, 33Πg, 43Πg+, and 13Δg Rydberg states of Na2

The 2³Π_g, 3³Π_g, 4³Σ_g⁺, and 1³Δ_g states of the Na₂ molecule are observed by sub-Doppler Perturbation Facilitated Optical-Optical Double Resonance (PFOODR) spectroscopy. Absolute vibrational assignments and molecular constants are obtained for two of these states (3³Π_g, v = 0–25 observed, and 4³Σ_g⁺, v = 3–5, 13, 14 observed). Tentative vibrational assignments and provisional molecular constants are obtained for the 2³Π_g (v = 43–89 observed) and 1³Δ_g (v = 31–35, 40, 46–51 observed) states. Spin-orbit, spin-spin, and hyperfine splittings are observed. The direct ³Λ_g⁺ → a³Σ_u, 2³Π_g ∼ 3³Π_g perturbation-induced, and collision-induced contributions of these four ³Λ_g states to the ubiquitous Na-vapor violet and ultraviolet emission bands are discussed.     

UC分子基态~3Π的量子力学计算

基于群论和量子力学计算,导出UC气体的基电子状态为3Π,其平衡核间距和离解能,分别为0.1852nm和4.5470eV。同时,用量子力学的MP2方法计算得到势能曲线,由此导出基电子状态的Murrell-Sorbie势能函数,并计算出能量,光谱和热力学性质,气态UC(X3Π)的标准生成烩ΔHf为808.06J/mol,定容热容Cp为31.288J/mol,绝对熵S为235.76J/mol.K。     

High resolution Fourier spectroscopy of P2 infrared emission spectrum: Analysis of two new systems b3Πg → w3Δu and A1Πg → W1Δu

The investigation of the emission infrared spectrum of P₂ was performed with a high resolution Fourier spectrometer. Two new electronic systems were attributed to b³Π_g → w³Δ_u and A¹Π_g → W¹Δ_u transitions. The molecular parameters are obtained by a complete fitting procedure. The main equilibrium constants of the new states are (in cm^?1):

$\text{ω}{}^3\text{Δ}{}_{\mathrm{u}}\text{T}{}_{\mathrm{e}}\text{= 243228.07 ω}{}_{\mathrm{e}}\text{= 591.3 ω}{}_{\mathrm{e}}\text{X}{}_{\mathrm{e}}\text{= 2.5}$

$\text{B}{}_{\mathrm{e}}\text{= 0.256040 δ}{}_{\mathrm{e}}\text{= 0.001409 D}{}_{\mathrm{e}}\text{= 19.0 X 10}{}^{\mathrm{?8}}$

$\text{W}{}^1\text{Δ}{}_{\mathrm{u}}\text{T}{}_{\mathrm{e}}\text{= 31096.64 W}{}_{\mathrm{e}}\text{= 627.206 W}{}_{\mathrm{e}}\text{X}{}_{\mathrm{e}}\text{= 2.331}$

$\text{B}{}_{\mathrm{e}}\text{= 0.2628 δ}{}_{\mathrm{e}}\text{= 0.0014 D}{}_{\mathrm{e}}\text{= 23 X 10}{}^{\mathrm{?8}}$

     

High-resolution Fourier spectrometry of 15N2 infrared emission spectrum: Extensive analysis of the B3Πg-A3Σu+ system

The emission spectrum of the B³Π_g-A³Σ_u⁺ system of the ¹⁵N₂ molecule was recorded between 3500 and 12 500 cm⁻¹ with a high-resolution Fourier spectrometer. Twelve bands with 0 < v′ < 5 and 0 < v″ < 9 are analyzed. The molecular parameters of the B³Π_g and A³Σ_u⁺ states are obtained by a complete fitting procedure. Derived values of equilibrium constants are deduced; the Franck-Condon factors are calculated for the B-A system of ¹⁵N₂.     

BCl分子X~1Σ~+,a~3Π和A~1Π态的光谱性质

采用Davidson修正的内收缩多参考组态相互作用方法(MRCI+Q)及Dunning等的相关一致基aug-ccpV6Z计算了BCl分子X1Σ+,a3Π和A1Π态的势能曲线.利用总能量外推公式,将这3个态的总能量分别外推至完全基组极限.对势能曲线进行核价相关修正及相对论修正计算,得到了同时考虑这两种修正的外推势能曲线.拟合势能曲线得到了3个态的主要光谱常数Te,Re,ωe,ωexe,Be,αe和De等,它们与已有的实验结果较为一致.利用获得的势能曲线,通过求解双原子分子核运动的径向Schrdinger方程,找到了BCl分子X1Σ+,a3Π和A1Π态的全部振动态,并得到了相应的振动能级和惯性转动常数等分子常数.还计算了a3Π—X1Σ+和A1Π—X1Σ+的跃迁偶极矩、Franck-Condon因子,预测了若干跃迁的辐射寿命.     

用微扰增强双共振对Na_22~3Π_g和3~3Π_g能级进行新观测(英文)

Na2 2 3 Πg 和 33 Πg 态在 3486 0cm-1(相对基态Te)和 3s+3d解离限之间的Ω =0 ,1,2能级进行了脉冲激光微扰增强双共振探测 .观测到两个态之间强烈的相互微扰 .给出忽略微扰情况下Ω =0能级的Tv 和Bv.     

氮分子B3Πg激发态的光谱研究

在较低气压(4Torr)条件下采用直流辉光放电激发氮分子气体,得到了氮分子放电等离子体在320～470nm范围内的发射谱,其形状为一等间隔的谱线序列,并沿长波方向谱线强度逐渐变小。通过计算分析对谱线进行了标定,确定该组谱线是由处于C^3Πg激发态低振动能级的氮分子向B^3Πg态不同振动能级的辐射跃迁所产生;在此基础上计算出氮分子B^3Πg态的振动频率为1738．50cm^-1。结合相关的能级参数计算了C^3Πg(v=0)→B^3Πg(v″=0～5)之间的Frank-Condon跃迁因子,实验所得的谱线强度与之符合得很好。     

Multireference calculation of lifetime of A~2Π_u state in nitrogen-molecule cation

This paper utilizes multireference configuration interaction theory to calculate the lifetime of A2Πu state for nitrogen molecular ion N+2.It obtains the transition moment function for A2Πu→X2Σ+ g,Franck-Condon factors between vibrational levels of the two states.The calculated lifetimes are 16.81,14.62,13.10,12.18,11.40,and 11.64 μs forv'= 0,1,2,3,4,5 vibrational levels of A2Πu state,respectively,which are in excellent agreement with available experimental values.     

Experimental study of the Na2 3Πg state

The 3¹Π_g state of Na₂ is experimentally investigated by using high resolution cw optical-optical double resonance spectroscopy. A single line Ar⁺ laser (total of 9 lines) is used to pump the sodium dimers from thermally populated ground state to the intermediate B¹Π_u state. Then a single mode Ti:sapphire laser is used to probe the 3¹Π_g state. Violet fluorescence from highly Rydberg excited states (mainly 2³Π_g or 3³Π_g states which are transferred from 3¹Π_g state via collisions) to the state is monitored by a filtered photomultiplier tube and a lock-in amplifier. Compared with previous studies [C.C. Tsai, J.T. Bahns, W.C. Stwalley, J. Chem. Phys. 99 (1993) 7417], a wider range of rotational quantum numbers of data field are observed. A set of Dunham coefficients and the Rydberg-Klein-Rees potential energy curve of the 3¹Π_g state are deduced from all the observed rovibrational levels.