摘要
使用能量自洽法较系统地研究了部分氢化物及其同位素双原子分子的一些电子基态和激发态的势能 :NaH ,RbH分子的X1 Σ+ 态 ,同位素分子HF和DF ,H35Cl和D35Cl,6 LiH ,6 LiD和7LiH的X1 Σ+ 态 ,BH分子的a3Π ,b3Σ- 激发态 ,CH分子的A2 Δ激发态和BeH分子的A2 Π激发态 .不仅得到了与基于实验的Rydberg Klein Rees势能或InvertedPerturbationApproach值或ConfigurationInteraction理论数据符合得很好的势能 。
The potential energy curves of some hydride diatomic molecules and their isotope molecules have been studied using the energy consistent method(ECM). Applications of the ECM to the electronic states of HF_ X 1Σ +, DF X 1Σ +, H 35 Cl_ X 1Σ +, D 35 Cl_ X 1Σ +, 6LiH_ X 1Σ +, 6LiD_ X 1Σ +, 7LiH X 1Σ +, NaH_ X 1Σ +, RbH_ X 1Σ +, BH_ a 3Π, BH b 3Σ -, CH A 2Δ and BeH A 2Π show that the ECM potentials are in excellent agreement with the experimental based Rydbery-Klein-Rees(RKR)data, the inverted perturbation approach(IPA)data, and the configuration interaction(CI)potentials, and that the ECM can obtain reliable potential energies for hydride molecules in the molecular asymptotic and dissociation region. These long-range potential data may be difficult to have experimentally or quantum mechanically.
出处
《物理学报》
SCIE
EI
CAS
CSCD
北大核心
2004年第6期1753-1758,共6页
Acta Physica Sinica
基金
国家自然科学基金 (批准号 :10 0 740 48)
教育部科学基金资助的课题~~
