Be-CO体系的相互作用势和光谱预测

计算物理 ›› 2017, Vol. 34 ›› Issue (5): 619-625.

Be-CO体系的相互作用势和光谱预测

韩玉龙¹, 孙辉¹, 孙金芳¹, 张云玲¹, 凤尔银²

1. 安徽信息工程学院基础教学部, 芜湖 241003;
2. 安徽师范大学物理与电子信息学院, 芜湖 241000

收稿日期:2016-08-09 修回日期:2016-12-30 出版日期:2017-09-25 发布日期:2017-09-25
作者简介:韩玉龙 (1986-),male,master,lecturer,major in atomic and molecular physics,E-mail:ylhan@iflytek.com
基金资助:
Project supported by the National Natural Science Foundation of China (11374014) and the University Science Research Project of Anhui Province (KJ2016A070,KJ2016A072)

Potential Energy Surface and Spectra of Be-CO Complex

HAN Yulong¹, SUN Hui¹, SUN Jinfang¹, ZHANG Yunling¹, FENG Eryin²

1. Department of Basic Education, Anhui Institute of Information Technology, Wuhu 241003, China;
2. College of Physics and Electronic Information, Anhui Normal University, Wuhu 241000, China

Received:2016-08-09 Revised:2016-12-30 Online:2017-09-25 Published:2017-09-25
Supported by:
Project supported by the National Natural Science Foundation of China (11374014) and the University Science Research Project of Anhui Province (KJ2016A070,KJ2016A072)

摘要/Abstract

摘要： 采用单双迭代（包括非迭代三重激发）耦合簇CCSD （T）理论方法和大基组，计算Be-CO体系的相互作用势，得到该体系势能面的解析表达.发现在R_e=8.29a₀和θ_e=115.42°处存在的一个全局极小势阱，阱深-69.21 cm^-1，势能面呈现较弱的各项异性.根据势能面，计算了体系的束缚态能级和其光谱常数.

关键词: Be-CO体系, 势能面, 光谱

Abstract: Two-dimensional potential energy surface (PES) of Be-CO complex was calculated with single and double excitation coupled-cluster theory with noniterative treatment of triple excitations[CCSD(T)], and in combination with large basis sets. The mixed basis sets, namely augmented correlation-consistent aug-cc-pVQZ for C and O atoms, aug-cc-pCVQZ for Be atom, and an additional (3s3p2d2f1g) set of midbond functions were used. A single global minimum with a depth of -69.21 cm^-1 located at R_e=8.29a₀, θ_e=115.42° is found. And the PES exhibits weak anisotropy. Rovibrational energy level structure of Be-CO complex is investigated. Spectroscopic parameters of the complex are calculated.

Key words: Be-CO complex, potential energy surface, spectrum

中图分类号:

O561.4

韩玉龙, 孙辉, 孙金芳, 张云玲, 凤尔银. Be-CO体系的相互作用势和光谱预测[J]. 计算物理, 2017, 34(5): 619-625.

HAN Yulong, SUN Hui, SUN Jinfang, ZHANG Yunling, FENG Eryin. Potential Energy Surface and Spectra of Be-CO Complex[J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 2017, 34(5): 619-625.

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