Ab initio potential energy surface and bound states for the Kr-OCS complex

作者：Feng, Eryin^*; Sun, Chunyan; Yu, Chunhua; Shao, Xi; Huang, Wuying

来源：Journal of Chemical Physics, 2011, 135(12): 124301.

DOI：10.1063/1.3640415

• NE-OCS
• HE-OCS
• INFRARED-ABSORPTION
• BASIS-SETS
• AR-OCS
• SPECTRA
• DIMER

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), theta = 105.0 degrees 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.

• 出版日期2011-9-28
• 单位安徽师范大学