Ab initio study of the structure, bonding, vibrational spectra, and energetics of XBS+ (where X=H, F, and Cl)

摘要

High level ab initio electronic structure calculations at the CCSD(T) level with augmented correlation-consistent basis set extrapolated to complete basis set limit have been performed on XBS and XBS+ for X=H, F, and Cl. The geometries have been optimized up through the aug-cc-pV5Z level and the vibrational frequencies have been calculated with the aug-cc-pVQZ basis sets. Analysis of the bonding in XBS and XBS+ using natural bond orbital analysis shows that the BS bond in XBS is a triple bond, while in XBS+ it is a double bond. The energetic properties of XBS cation and its first excited state are reported. The calculated adiabatic ionization potential is 11.11 +/- 0.01 eV as compared to the experimental value of 11.11 +/- 0.03 eV for HBS. The adiabatic ionization potentials for FBS and CIBS are 10.89 +/- 0.01 and 10.57 +/- 0.01 eV, respectively. (c) 2006 American Institute of Physics.