Ab initio calculations of accurate dissociation energy and analytic potential energy function for the second excited state B1П of 7LiH

• 来源期刊: 中国物理（英文版）
• 关键词: ab initio calculation dissociation energy analytic potential energy function
• 年，卷（期）: 2006,（12）
• 页码范围: 2928-2933
• 页数: 6页
• 语种: 英文

摘要

The reasonable dissociation limit of the second excited singlet state B1П of 7LiH molecule is obtained. The obtained over the internuclear distance ranging from about 0.10 nm to 0.54 nm, and has a least-square fit to the analytic compared with previous theoretical results. The equilibrium internuclear distance obtained by geometry optimization is found to be quite different from that obtained by single-point energy scanning under the same calculation condition.comparison of the theoretical calculations of dissociation energies, equilibrium interatomic distances and the analytic potential energy function with those obtained by previous theoretical results clearly shows that the present work is more theories.