共查询到20条相似文献,搜索用时 31 毫秒
1.
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. 相似文献
2.
3.
使用SAC/SAC-CI和D95 、6-311 g及D95(d)等基组,分别对AlF的基态X1Σ 、第一简并激发态A1Π和第二激发态B1Σ 的平衡结构和谐振频率进行了优化计算.对所有计算结果进行比较,得出D95(d)基组为最优基组;运用D95(d)基组和SAC方法对基态X1Σ ,SAC-CI方法对激发态A1Π和B1Σ 进行单点能扫描计算,并用正规方程组拟合Murrell-Sorbie函数,得到了相应电子态的势能函数解析式,由得到的势能函数计算了与X1Σ 、A1Π和B1Σ 态相对应的光谱常数,结果与实验数据较为一致. 相似文献
4.
《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. 相似文献
5.
6.
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
![点击此处可从《中国物理 B》网站下载免费的PDF全文](/ch/ext_images/free.gif)
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. 相似文献
7.
8.
The 333.6-, 351.1-, and 363.8-nm lines of a cw argon ion laser are found to coincide with the BaS B1Σ+-X1Σ+ (12, 0) R(17), (6, 0) P(35), and (3, 0) R(125) transitions, respectively. Fluorescence transitions from the laser-prepared upper levels terminating in X1Σ+v = 0–28, A1Σ+v = 1–3, A′1Π v = 1–13, and a3Π1v = 3–12 are assigned. These results are combined with a previous analysis of the extensively perturbed BaS A1Σ+-X1Σ+ system [R. F. Barrow, W. G. Burton, and P. A. Jones, Trans. Farad. Soc.67, 902–906 (1971)]. Every observed perturbation of the BaS A1Σ+ state is electronically and vibrationally assigned. The levels a3Π0v = 10–13, a3Π1v = 12–14, a3Π2v = 15, and A′1Π v = 10–13 are sampled via their perturbations of A1Σ+v = 0–2. Although the mutual interactions of the a3Π, A′1Π, and A1Σ+ states approach Hund's case (c) limit, a complete deperturbation is performed from a case (a) starting point. Of the five lowest energy electronic states of BaS, only b3Σ+ remains uncharacterized. Principal deperturbed molecular constants are (in cm?1, 1σ uncertainties in parentheses):
14 498.6(1) | 287.7(1) | 1.15(5) | 9.365(5) | 5.0(10) | 2.633 | |
12 095(6) | 258.9(5) | 0.7 | 8.21(5) | 3.6(5) | 2.813 | |
11 835(6) | 259.6(5) | 0.7 | 8.21 | 3.6 | 2.813 | |
0 | 379.50(4) | 0.91(1) | 10.334(1) | 3.4(2) | 2.507 |
16 758 | |||
16 442 | 996 | 7.0 | |
16 131 | 994 | 6.5 |
设为首页 | 免责声明 | 关于勤云 | 加入收藏 |
Copyright©北京勤云科技发展有限公司 京ICP备09084417号 |