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-69.21cm^(-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.
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-p VQZ for C and O atoms,aug-ccp CVQZ 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 Re=8.29a0,θe=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.
出处
《计算物理》
CSCD
北大核心
2017年第5期619-625,共7页
Chinese Journal of Computational Physics
基金
Project supported by the National Natural Science Foundation of China(11374014)
the University Science Research Project of Anhui Province(KJ2016A070,KJ2016A072)
关键词
Be-CO体系
势能面
光谱
Be-CO complex
potential energy surface
spectrum
