光谱学与光谱分析 |
|
|
|
|
|
Vibrational Levels and Dissociation Energies of Diatomic Systems Using Algebraic Method |
ZHANG Yi1, SUN Wei-guo2,3*, FU Jia1, FAN Qun-chao2, FENG Hao2,LI Hui-dong3 |
1. School of Physics, Sichuan University, Chengdu 610065, China 2. School of Physics and Chemistry, Research Center for Advanced Computation, Xihua University, Chengdu 610039, China 3. Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China |
|
|
Abstract The fixed order in the algebraic method (AM) suggested by Sun et al. is changed to be a flexible one in the vibrational energy expansion because the order of diatomic potential energy expansion may not be a constant. The AM with a flexible order was used to tackle the possible “butterfly effect” that may be encountered in spectroscopic computations, and to study the full vibrational levels {Eν} and the dissociation energies De for N2-a′1Σ-u,Li+2-2 2Σ+g,4HeD+-X 1Σ+ and 39K 85Rb-(2)3Σ+ electronic systems. The results reproduced all known experimental vibrational energies, and predicted correct dissociation energies and all unknown high-lying levels that may not be given if one uses original AM. The calculations showed that the modified AM can be extended to study the full vibrational spectra for many more diatomic systems.
|
Received: 2011-05-11
Accepted: 2011-08-02
|
|
Corresponding Authors:
SUN Wei-guo
E-mail: swg@mail.xhu.edu.cn
|
|
[1] Bolton K, Schlegel H B, Hase W L, et al. Phys. Chem. Chem. Phys., 1999, 1: 999. [2] Sun Weiguo, Hou Shilin, Feng Hao, et al. J. Mol. Spectrosc, 2002, 215: 93. [3] Sun Weiguo, Ren Weiyi, Hou Shilin. Mol. Phys., 2005, 103: 2335. [4] SUN Wei-guo, LIU Xiu-ying, WANG Yu-jie, et al(孙卫国,刘秀英,王宇杰,等). Prog. in Phys.(物理学进展), 2007, 27: 151. [5] REN Wei-yi, SUN Wei-guo(任维义,孙卫国). Acta Phys. Sin.(物理学报), 2005, 54: 594. [6] SUN Wei-guo, FAN Qun-chao, REN Wei-yi(孙卫国,樊群超,任维义). Sci. China Ser. G(中国科学 G辑), 2007, 37: 611. [7] Sun Weiguo, Liu Xiuying, Wang Yujie, et al. Front. Phys. China, 2008, 3: 382. [8] Fan Qunchao, Sun Weiguo. Spectrochi. Acta Part A, 2009, 72: 298. [9] FAN Qun-chao, SUN Wei-guo, FENG Hao(樊群超,孙卫国,冯 灏). Spectrochi. Acta Part A, 2009, 74: 911. [10] FAN Qun-chao, FENG Hao, SUN Wei-guo(樊群超,冯 灏,孙卫国). Acta Phys. Sin.(物理学报), 2010, 59: 203. [11] Herzeberg G)(赫兹堡G著). Molecular Spectra and Molecular Structure (Ⅰ)—Spectra of Diatomic Molecules(分子光谱与分子结构(第1卷)—双原子分子光谱). Translated by WANG Ding-chang(王鼎昌,译). Beijing: Science Press(北京:科学出版社), 1983. 307. [12] Lofthus A, Krupenie P H. J. Phys. Chem. Ref. Data, 1977, 6: 113. [13] Schmidt-Mink I, Müller W, Meyer W. Chem. Phys., 1985, 92: 263. [14] Amiot C. J. Mol. Spectrosc, 2000, 203: 126. [15] Coxon J A, Hajigeorgiou P G. J. Mol. Spectrosc., 1999, 193: 306. |
[1] |
ZHANG Chun-guo1, FAN Qun-chao1*, SUN Wei-guo1, 2, FAN Zhi-xiang2, ZHANG Yi2 . Studies on the Analytical Potential Energies for Partial Electronic States of Li2 with Variational Algebraic Energy Consistent Method [J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2016, 36(12): 3842-3847. |
[2] |
YU Chang-feng. Research on the Universal Analytic Potential Function Applied to Diatomic Molecules[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2012, 32(08): 2056-2060. |
[3] |
FU Jia1, SUN Wei-guo2, 3*, LI Hui-dong3, FAN Qun-chao2, ZHANG Yi1, FENG Hao2. Studies on the Q-Branch Spectral Lines of High-Lying Rovibrational Transitions of Diatomic System[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2012, 32(04): 865-870. |
|
|
|
|