title: Ab initio potential energy surface and bound states of the Xe-CO complex.
abstract: The first two-dimensional potential energy surface for the Xe-CO van der Waals interaction is calculated by the single and double excitation coupled-cluster theory with noniterative treatment of triple excitations. Mixed basis sets, aug-cc-pVQZ for the C and O atoms, and aug-cc-pVQZ-PP for the Xe atom, with an additional (3s3p2d2f1g) set of midbond functions, are used. Our potential energy surface has a single, nearly T-shaped minimum of -131.87 cm(-1) at R(e)=7.80a(0) and theta(e)=102.5 degrees. Based on the potential, the bound state energies are calculated for seven isotopomers of the Xe-(12)C(16)O complex, seven isotopomers of the Xe-(13)C(16)O complex, and three isotopomers of the Xe-(13)C(18)O complex. Compared with available experimental data, the predicted transition frequencies and spectroscopic constants are in good agreement with the experimental results.
authors.affiliation: Department of Physics, Anhui Normal University, Wuhu 241000, People's Republic of China.
authors.forename: Zhongquan
authors.initials: Z
authors.lastname: Wang
authors.forename: Mingyan
authors.initials: M
authors.lastname: Gong
authors.forename: Yu
authors.initials: Y
authors.lastname: Zhang
authors.forename: Eryin
authors.initials: E
authors.lastname: Feng
authors.forename: Zhifeng
authors.initials: Z
authors.lastname: Cui