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.     

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.

     

3.

Ab initio configuration interaction study on the electronic structure of the X2Σ+, B2Σ+ and 32Σ+ states of SiO+     

NOBUMITSU HONJOU 《Molecular physics》2013,111(1-2):131-141

The energy levels and electronic structure of the X²Σ⁺, B²Σ⁺ and 3²Σ⁺ states of SiO⁺ are studied using ab initio configuration interaction (CI) calculations at and around their equilibrium internuclear distances R _e. Spectroscopic constants and the vertical excitation energy from the SiO⁺ X²Σ⁺ state are predicted for the 3²Σ⁺ state. Based on the calculated CI wavefunctions, avoided crossings of the potential energy curve for the 3²Σ⁺ state and a near-degeneracy effect in the avoided crossing region are examined. The effects of the mixing of excited configuration state functions in the total electronic wavefunctions for the 1–3 ²Σ⁺ states are investigated by analysing correlation energies in terms of the contributions from classes of excited configurations. The importance of both the near-degeneracy effect and the correlation energy effect in describing correctly the electronic structure of the 3 ²Σ⁺ state in the neighbourhood of its R _e is discussed.     

4.

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.     

5.

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

W. Szajna  M. Zachwieja  R. Kępa 《光谱学快报》2013,46(3):207-212

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.     

6.

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.     

7.

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.     

8.

激波管壁AlO自由基B~2Σ~+-X~2Σ~+和C~2Π_r-X~2Σ~+带系辐射光谱的研究     

彭志敏  杨乾锁  刘春  竺乃宜  姜宗林 《光谱学与光谱分析》2010,(4)

爆轰驱动过程中产生的高温高压气流对铝质膜片、激波管壁产生烧蚀和冲刷作用,以致激波管壁、端盖上附有氧化铝等杂质,而高温下AlO自由基在气体分子的高速碰撞下被激发并产生强烈的辐射,从而干扰了高温气体辐射光谱的分析。用爆轰驱动加热技术将空气加热到4 000~7 000 K,利用多通道光学分析仪对AlO自由基辐射光谱进行分析,实验发现在460~530 nm波长范围内有多支辐射非常强烈的AlO自由基B2Σ+-X2Σ+(T00=20 689 cm-1)带系辐射谱带,且每支谱带都由多个带头组成,带头间隔约为2 nm,带头处于高频位置并向低频方向伸延。通过实验与理论计算相结合,重点分析了AlO自由基B2Σ+-X2Σ+带系辐射光谱的结构特征。AlO自由基C2Πr-X2Σ+(T00=33 047 cm-1)带系辐射光谱处于270~335 nm波长范围内,其辐射强度相对于B2Σ+-X2Σ+带系较弱,并且与OH基A2Σ+-X2Π(T00=32 682 cm-1)带系辐射光谱互相干扰而难以分辨,对该波段高温空气的辐射光谱分析产生不利的影响。     

9.

N2+分子离子的B2Σu+、A2Πu和X2Σg+电子态光谱研究          下载免费PDF全文

吴升海  刘煜炎  吴玲  许朝雄  杨晓华  郭迎春  陶淑芬  陈扬骎 《化学物理学报》2002,15(5):321-330

采用光外差 磁旋转 速度调制吸收光谱技术 ,在可见光波段范围 16 80 0～ 175 73cm-1,对N2 + 的A2 Πu-X2 Σ+ g(12 ,6 )、(11,5 )、(7,2 )带和B2 Σ+ u -X2 Σ+ g(1,5 )带进行了测量和分析 ,推导了双原子分子振转能级在受到微扰作用时的有效哈密顿量形式 ,并分析了N2 + 的A2 Πu-B2 Σ+ u 之间存在的微扰相互作用 ,通过与实验数据的拟合得到了精确的电子态微扰常数 ξe、ηe.     

10.

Polarization spectroscopy of Na2 A1Σu+-b3Πu ← X1Σg+ intercombination bands     

《Journal of Molecular Spectroscopy》1987,123(1):161-166

The A¹Σ_u⁺ ∼ b³Π_u perturbation of Na₂ in several high vibrational levels has been studied by polarization spectroscopy. Deperturbed molecular constants are given for the mutually interacting v_A = 26 ∼ v_b = 28 and v_A = 34 ∼ v_b = 34 vibrational levels.     

11.

High resolution emission spectroscopy of the E2Π–X2Σ+ transition of SrH and SrD     

R.S. Ram  K. Tereszchuk  K.A. Walker  P.F. Bernath 《Journal of Molecular Spectroscopy》2012,271(1):15-19

Emission spectra of SrH and SrD have been studied at high resolution using a Fourier transform spectrometer. The molecules have been produced in a high temperature furnace from the reaction of strontium metal vapor with H₂/D₂ in the presence of a slow flow of Ar gas. The spectra observed in the 18 000–19 500 cm^?1 region consist of the 0–0 and 1–1 bands of the E²Π–X²Σ⁺ transition of the two isotopologues. A rotational analysis of these bands has been obtained by combining the present measurements with previously available pure rotation and vibration–rotation measurements for the ground state, and improved spectroscopic constants have been obtained for the E²Π state. The present analysis provides spectroscopic constants for the E²Π state as ΔG(½) = 1166.1011(15) cm^?1, B_e = 3.805503(32) cm^?1, α_e = 0.098880(47) cm^?1, r_e = 2.1083727(89) Å for SrH, and ΔG(½) = 839.1283(23) cm^?1, B_e = 1.918564(15) cm^?1, α_e = 0.034719(23) cm^?1, r_e = 2.1121943(83) Å for SrD.     

12.

The 41Σ+ electronic state of LiCs molecule     

Jacek Szczepkowski  Patryk Jasik  Anna Grochola  Włodzimierz Jastrzȩbski  Józef E. Sienkiewicz  Paweł Kowalczyk 《The European physical journal. Special topics》2013,222(9):2329-2333

The 4¹Σ⁺ state of LiCs molecule is observed experimentally for the first time. The inverted perturbation approach (IPA) method is used to derive the potential energy curve of the state from the measured spectra. The experiment is accompanied by theoretical calculations of adiabatic potentials for excited states in LiCs including 4¹Σ⁺, performed with the MOLPRO program package. The irregular shape of the 4¹Σ⁺ state potential predicted by theory is confirmed in the experiment.     

13.

A high-resolution study of the vacuum ultraviolet spectrum of CS: The B1Σ+-X1Σ+ system     

《Journal of Molecular Spectroscopy》1987,124(2):420-429

     

14.

Zur Rotationsanalyse der2Σ →2Σ- und2II →2Σ-Banden des CO+     

R. Schmid  L. Gerö 《Zeitschrift für Physik A Hadrons and Nuclei》1933,86(5-6):297-313

     

15.

High-resolution study of the b 1Σ+-X 3Σ− emission system of 80SeO     

《Journal of Molecular Spectroscopy》1987,125(1):66-75

     

16.

MgH分子X2Σ+,A2Π和B2Σ+电子态的势能函数   总被引：1，自引：0，他引：1       下载免费PDF全文

吕兵  周勋  令狐荣锋  杨向东  朱正和 《物理学报》2008,57(2)

利用QCISD(T),SAC-CI方法和cc-pVQZ,aug-cc-pVTZ,6-311 G及6-311 G(3df,2pd)基组,对MgH分子的基态X2Σ ,第一简并激发态A2Π和第二激发态B2Σ 的结构进行优化计算.通过对4个基组计算结果进行比较,得出6-311 G(3df,2pd)基组为最优基组.使用6-311 G(3df,2pd)基组和QCISD(T)方法对基态X2Σ ,SAC-CI方法对激发态A2Π和B2Σ 进行单点能扫描计算,然后采用Murrell-Sorbie函数及修正的Murrell-Sorbie C6函数进行拟合,得到了相应电子态的势能函数参数和对应的光谱常数.计算结果表明,用修正的Murrell-Sorbie C6函数计算得到的MgH分子基态和第一简并激发态的光谱常数ωe,ωexe,Be,αe与实验数据吻合很好.表明修正后的Murrell-Sorbie C6函数能更为准确地描述MgH分子的基态和第一激发态的势能函数.     

17.

Accurate potential energy function and spectroscopic study of the X~2Σ~+,A~2Ⅱ and B~2Σ~+ states of the CP radical          下载免费PDF全文

刘玉芳  贾毅 《中国物理 B》2011,(3):174-180

This paper calculates the equilibrium internuclear separations,the harmonic frequencies and the potential energy curves of the X 2 Σ +,A 2Ⅱ and B 2 Σ + states of the CP radical by the highly accurate valence internally contracted multireference configuration interaction method with correlation-consistent basis sets(aug-cc-pV6Z for C atom and aug-cc-pVQZ for P atom).The potential energy curves are all fitted with the analytic potential energy function by the least-square fitting.Employing the analytic potential energy function,we determine the spectroscopic constants(B e,α e and ω e χ e) of these states.For the X 2 Σ + state,the obtained values of D e,B e,α e,ω e χ e,R e and ω e are 5.4831 eV,0.792119 cm 1,0.005521 cm 1,6.89653 cm 1,0.15683 nm,12535.11 cm 1,respectively.For the A 2Ⅱ state,the present values of D e,B e,α e,ω e χ e,R e and ω e are 4.586 eV,0.703333 cm 1,0.005458 cm 1,6.03398 cm 1,0.16613 nm,1057.89 cm 1,respectively.For the B 2 Σ + state,the present values of D e,B e,α e,ω e χ e,R e and ω e are 3.506 eV,0.677561 cm 1,0.00603298 cm 1,5.68809 cm 1,0.1696 nm,822.554 cm 1,respectively.For these states,the vibrational states with the rotational quantum number J equals zero(J = 0) are studied by solving the radial nuclear Schro¨dinger equation using the Numerov method.For each vibrational state,the vibrational level,the classical turning points,the rotational inertial and the centrifugal distortion constants are calculated.Comparison is made with recent theoretical and experimental results.     

18.

A theoretical study of rotational-vibrational levels of the lower two 2Σ+ states of the CaH molecule     

《Journal of Molecular Spectroscopy》1987,121(2):283-293

Computation of the rotational vibrational levels of the X²Σ⁺ and B²Σ⁺ states of the CaH molecule is carried out by using the adiabatic potential curves obtained by an ab initio SCF-CI calculation (N. Honjou, M. Takagi, M. Makita, and K. Ohno, J. Phys. Soc. Japan 50, 2095–2100 (1981)). Due to two minima in the adiabatic potential curve of the B²Σ⁺ state, an irregularity is found in the rotational-vibrational levels.     

19.

Reinvestigation of the vacuum ultraviolet spectrum of CO and isotopic species: The B1Σ+ ↔ X1Σ+ transition     

《Journal of Molecular Spectroscopy》1987,121(2):309-336

     

20.

Electronic Transition Moment Variation in the C2Π–X2Σ+ System of Boron Monoxide     

K. Sunanda  M. D. Saksena 《光谱学快报》2013,46(2):373-379

The extensive band system belonging to the C²Π_r–X²Σ⁺ transition of boron monoxide (BO) molecule lying in the vacuum ultraviolet region (150–230 nm) has been recorded in emission in a hollow cathode glow. A few new bands involving high v′ levels of C state have been observed. The Franck–Condon factors and r‐centroids were computed for the C–X system. By correlating the measured intensities to theory, the (relative) variation of the C–X electronic transition moment with internuclear separation was examined.     

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

Ab initio configuration interaction study on the electronic structure of the X2Σ+, B2Σ+ and 32Σ+ states of SiO+

The energy levels and electronic structure of the X²Σ⁺, B²Σ⁺ and 3²Σ⁺ states of SiO⁺ are studied using ab initio configuration interaction (CI) calculations at and around their equilibrium internuclear distances R _e. Spectroscopic constants and the vertical excitation energy from the SiO⁺ X²Σ⁺ state are predicted for the 3²Σ⁺ state. Based on the calculated CI wavefunctions, avoided crossings of the potential energy curve for the 3²Σ⁺ state and a near-degeneracy effect in the avoided crossing region are examined. The effects of the mixing of excited configuration state functions in the total electronic wavefunctions for the 1–3 ²Σ⁺ states are investigated by analysing correlation energies in terms of the contributions from classes of excited configurations. The importance of both the near-degeneracy effect and the correlation energy effect in describing correctly the electronic structure of the 3 ²Σ⁺ state in the neighbourhood of its R _e is discussed.     

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.     

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 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.     

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.     

激波管壁AlO自由基B~2Σ~+-X~2Σ~+和C~2Π_r-X~2Σ~+带系辐射光谱的研究

爆轰驱动过程中产生的高温高压气流对铝质膜片、激波管壁产生烧蚀和冲刷作用,以致激波管壁、端盖上附有氧化铝等杂质,而高温下AlO自由基在气体分子的高速碰撞下被激发并产生强烈的辐射,从而干扰了高温气体辐射光谱的分析。用爆轰驱动加热技术将空气加热到4 000~7 000 K,利用多通道光学分析仪对AlO自由基辐射光谱进行分析,实验发现在460~530 nm波长范围内有多支辐射非常强烈的AlO自由基B2Σ+-X2Σ+(T00=20 689 cm-1)带系辐射谱带,且每支谱带都由多个带头组成,带头间隔约为2 nm,带头处于高频位置并向低频方向伸延。通过实验与理论计算相结合,重点分析了AlO自由基B2Σ+-X2Σ+带系辐射光谱的结构特征。AlO自由基C2Πr-X2Σ+(T00=33 047 cm-1)带系辐射光谱处于270~335 nm波长范围内,其辐射强度相对于B2Σ+-X2Σ+带系较弱,并且与OH基A2Σ+-X2Π(T00=32 682 cm-1)带系辐射光谱互相干扰而难以分辨,对该波段高温空气的辐射光谱分析产生不利的影响。     

N2+分子离子的B2Σu+、A2Πu和X2Σg+电子态光谱研究

采用光外差 磁旋转 速度调制吸收光谱技术 ,在可见光波段范围 16 80 0～ 175 73cm-1,对N2 + 的A2 Πu-X2 Σ+ g(12 ,6 )、(11,5 )、(7,2 )带和B2 Σ+ u -X2 Σ+ g(1,5 )带进行了测量和分析 ,推导了双原子分子振转能级在受到微扰作用时的有效哈密顿量形式 ,并分析了N2 + 的A2 Πu-B2 Σ+ u 之间存在的微扰相互作用 ,通过与实验数据的拟合得到了精确的电子态微扰常数 ξe、ηe.     

Polarization spectroscopy of Na2 A1Σu+-b3Πu ← X1Σg+ intercombination bands

The A¹Σ_u⁺ ∼ b³Π_u perturbation of Na₂ in several high vibrational levels has been studied by polarization spectroscopy. Deperturbed molecular constants are given for the mutually interacting v_A = 26 ∼ v_b = 28 and v_A = 34 ∼ v_b = 34 vibrational levels.     

High resolution emission spectroscopy of the E2Π–X2Σ+ transition of SrH and SrD

Emission spectra of SrH and SrD have been studied at high resolution using a Fourier transform spectrometer. The molecules have been produced in a high temperature furnace from the reaction of strontium metal vapor with H₂/D₂ in the presence of a slow flow of Ar gas. The spectra observed in the 18 000–19 500 cm^?1 region consist of the 0–0 and 1–1 bands of the E²Π–X²Σ⁺ transition of the two isotopologues. A rotational analysis of these bands has been obtained by combining the present measurements with previously available pure rotation and vibration–rotation measurements for the ground state, and improved spectroscopic constants have been obtained for the E²Π state. The present analysis provides spectroscopic constants for the E²Π state as ΔG(½) = 1166.1011(15) cm^?1, B_e = 3.805503(32) cm^?1, α_e = 0.098880(47) cm^?1, r_e = 2.1083727(89) Å for SrH, and ΔG(½) = 839.1283(23) cm^?1, B_e = 1.918564(15) cm^?1, α_e = 0.034719(23) cm^?1, r_e = 2.1121943(83) Å for SrD.     

The 41Σ+ electronic state of LiCs molecule

The 4¹Σ⁺ state of LiCs molecule is observed experimentally for the first time. The inverted perturbation approach (IPA) method is used to derive the potential energy curve of the state from the measured spectra. The experiment is accompanied by theoretical calculations of adiabatic potentials for excited states in LiCs including 4¹Σ⁺, performed with the MOLPRO program package. The irregular shape of the 4¹Σ⁺ state potential predicted by theory is confirmed in the experiment.     

MgH分子X2Σ+,A2Π和B2Σ+电子态的势能函数

利用QCISD(T),SAC-CI方法和cc-pVQZ,aug-cc-pVTZ,6-311 G及6-311 G(3df,2pd)基组,对MgH分子的基态X2Σ ,第一简并激发态A2Π和第二激发态B2Σ 的结构进行优化计算.通过对4个基组计算结果进行比较,得出6-311 G(3df,2pd)基组为最优基组.使用6-311 G(3df,2pd)基组和QCISD(T)方法对基态X2Σ ,SAC-CI方法对激发态A2Π和B2Σ 进行单点能扫描计算,然后采用Murrell-Sorbie函数及修正的Murrell-Sorbie C6函数进行拟合,得到了相应电子态的势能函数参数和对应的光谱常数.计算结果表明,用修正的Murrell-Sorbie C6函数计算得到的MgH分子基态和第一简并激发态的光谱常数ωe,ωexe,Be,αe与实验数据吻合很好.表明修正后的Murrell-Sorbie C6函数能更为准确地描述MgH分子的基态和第一激发态的势能函数.     

Accurate potential energy function and spectroscopic study of the X~2Σ~+,A~2Ⅱ and B~2Σ~+ states of the CP radical

This paper calculates the equilibrium internuclear separations,the harmonic frequencies and the potential energy curves of the X 2 Σ +,A 2Ⅱ and B 2 Σ + states of the CP radical by the highly accurate valence internally contracted multireference configuration interaction method with correlation-consistent basis sets(aug-cc-pV6Z for C atom and aug-cc-pVQZ for P atom).The potential energy curves are all fitted with the analytic potential energy function by the least-square fitting.Employing the analytic potential energy function,we determine the spectroscopic constants(B e,α e and ω e χ e) of these states.For the X 2 Σ + state,the obtained values of D e,B e,α e,ω e χ e,R e and ω e are 5.4831 eV,0.792119 cm 1,0.005521 cm 1,6.89653 cm 1,0.15683 nm,12535.11 cm 1,respectively.For the A 2Ⅱ state,the present values of D e,B e,α e,ω e χ e,R e and ω e are 4.586 eV,0.703333 cm 1,0.005458 cm 1,6.03398 cm 1,0.16613 nm,1057.89 cm 1,respectively.For the B 2 Σ + state,the present values of D e,B e,α e,ω e χ e,R e and ω e are 3.506 eV,0.677561 cm 1,0.00603298 cm 1,5.68809 cm 1,0.1696 nm,822.554 cm 1,respectively.For these states,the vibrational states with the rotational quantum number J equals zero(J = 0) are studied by solving the radial nuclear Schro¨dinger equation using the Numerov method.For each vibrational state,the vibrational level,the classical turning points,the rotational inertial and the centrifugal distortion constants are calculated.Comparison is made with recent theoretical and experimental results.     

A theoretical study of rotational-vibrational levels of the lower two 2Σ+ states of the CaH molecule

Computation of the rotational vibrational levels of the X²Σ⁺ and B²Σ⁺ states of the CaH molecule is carried out by using the adiabatic potential curves obtained by an ab initio SCF-CI calculation (N. Honjou, M. Takagi, M. Makita, and K. Ohno, J. Phys. Soc. Japan 50, 2095–2100 (1981)). Due to two minima in the adiabatic potential curve of the B²Σ⁺ state, an irregularity is found in the rotational-vibrational levels.     

Electronic Transition Moment Variation in the C2Π–X2Σ+ System of Boron Monoxide

The extensive band system belonging to the C²Π_r–X²Σ⁺ transition of boron monoxide (BO) molecule lying in the vacuum ultraviolet region (150–230 nm) has been recorded in emission in a hollow cathode glow. A few new bands involving high v′ levels of C state have been observed. The Franck–Condon factors and r‐centroids were computed for the C–X system. By correlating the measured intensities to theory, the (relative) variation of the C–X electronic transition moment with internuclear separation was examined.