原子与分子物理学报2011，Vol.28Issue(2)：232-236,5.DOI:10.3969/j.issn.1000-0364.2011.02.008
Ne-BeH体系的相互作用势和能级结构的理论研究
Theoretical study on the interaction potential and bound states of the Ne-BeH complex
摘要
Abstract
The first two-dimensional potential energy surface for the Ne-BeH van der Waals interaction is calculated by the single and double excitation coupled-cluster theory with noniterative treatment of triple excitations [CCSD(T)]. Mixed basis sets, aug-cc-pVQZ for the Be, H and Ne atom, with an additional (3s3p2d1f1g) set of midbond functions are used. There is a single global minimum at Re=6.95a0 and θe=72.5° with well depth -34.43607 cm-1. Based on the potential, the rovibrational energy level structure of the Ne-BeH complex is also investigated.关键词
分子光谱学/范德瓦耳斯/CCSD(T)/能级结构/基态Key words
molecular spectroscopy/ van der Walls/ CCSD(T)/ energy structure/ bound states分类
数理科学引用本文复制引用
张春早,王忠全..Ne-BeH体系的相互作用势和能级结构的理论研究[J].原子与分子物理学报,2011,28(2):232-236,5.基金项目
淮南师范学院青年人才基金(2009QN10) （2009QN10）
