title: Interaction of CO with Kr: Potential energy surface and bound states.
abstract: The first ab initio potential energy surface of the Kr-CO complex is developed using 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 Kr atom, with an additional (3s3p2d2f1g) set of midbond functions are used. The computed interaction energies in 336 configurations are analytically fitted to a two-dimensional potential model by a least squares fit. The potential has a minimum of -119.68 cm(-1) with Re=7.35a 0 at an approximate T-shaped geometry (theta e=98.5 degrees ). Bound state energies are calculated up to J=12, thus enabling a comprehensive comparison between theory and available experimental data as well as providing detailed guidance for future spectroscopic investigations of higher-lying states. 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. fengbf@mail.ahnu.edu.cn
authors.forename: Eryin
authors.initials: E
authors.lastname: Feng
authors.forename: Zhongquan
authors.initials: Z
authors.lastname: Wang
authors.forename: Mingyan
authors.initials: M
authors.lastname: Gong
authors.forename: Zhifeng
authors.initials: Z
authors.lastname: Cui