title: Ab initio potential energy surface and bound states for the Kr-OCS complex.
abstract: The first ab initio potential energy surface of the Kr-OCS complex is developed using the coupled-cluster singles and doubles with noniterative inclusion of connected triples [CCSD(T)]. The mixed basis sets, aug-cc-pVTZ for the O, C, and S atom, and aug-cc-pVQZ-PP for the Kr atom, with an additional (3s3p2d1f) set of midbond functions are used. A potential model is represented by an analytical function whose parameters are fitted numerically to the single point energies computed at 228 configurations. The potential has a T-shaped global minimum and a local linear minimum. The global minimum occurs at R = 7.146 a(0), θ = 105.0° with energy of -270.73 cm(-1). Bound state energies up to J = 9 are calculated for three isotopomers (82)Kr-OCS, (84)Kr-OCS, and (86)Kr-OCS. Analysis of the vibrational wavefunctions and energies suggests the complex can exist in two isomeric forms: T-shaped and quasi-linear. The calculated transition frequencies and spectroscopic constants of the three isotopomers are in good agreement with the experimental values.
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: Chunyan
authors.initials: C
authors.lastname: Sun
authors.forename: Chunhua
authors.initials: C
authors.lastname: Yu
authors.forename: Xi
authors.initials: X
authors.lastname: Shao
authors.forename: Wuying
authors.initials: W
authors.lastname: Huang
mesh_terms: D007726:Krypton / Q000737:chemistry*; D011789:Quantum Theory; D013461:Sulfur Oxides / Q000737:chemistry*; D013499:Surface Properties
chemical_list: D013461:Sulfur Oxides; D007726:Krypton; C010063:carbonyl sulfide