光谱学与光谱分析, 2012, 32 (1): 15, 网络出版: 2012-02-20
用可变阶数的代数方法研究双原子体系的完全振动能谱和离解能
Vibrational Levels and Dissociation Energies of Diatomic Systems Using Algebraic Method
双原子分子 振动能谱 离解能 代数方法 偏差放大 Diatomic molecule Vibrational level Dissociation energy Algebraic method Deviation amplification
摘要
不同双原子分子电子态的势能(或振动能谱)的展开性质可能不同, 文章将固定阶数的代数方法(AM)改进为可变阶数的代数方法, 使得该方法可以研究各种不同性质(不同能量展开阶数)的双原子分子电子态, 也可以解决光谱计算中可能出现的“蝴蝶效应”问题。 利用阶数可变的AM方法研究了原来固定阶数的AM方法难以给出正确结果的N2-a′1Σ-u, Li+2-2 2Σ+g, 4HeD+-X 1Σ+和39K 85Rb-(2)3Σ+等不同双核体系的完全振动能谱与离解能, 不但得到了与实验数据精确相符的理论结果, 还正确地预言了许多由于实验条件与技术原因而未能测得的物理数据。 研究表明阶数可变的AM方法能够更广泛地用于研究各类双核电子态体系的完全振动能谱和体系离解能。
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.
张燚, 孙卫国, 付佳, 樊群超, 冯灏, 李会东. 用可变阶数的代数方法研究双原子体系的完全振动能谱和离解能[J]. 光谱学与光谱分析, 2012, 32(1): 15. ZHANG Yi, SUN Wei-guo, FU Jia, FAN Qun-chao, FENG Hao, LI Hui-dong. Vibrational Levels and Dissociation Energies of Diatomic Systems Using Algebraic Method[J]. Spectroscopy and Spectral Analysis, 2012, 32(1): 15.