Ab initio study of the structure, bonding, vibrational spectra, and energetics of XBS+ (where X=H, F, and Cl).
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.
Francisco
Joseph S
JS
Department of Chemistry, Purdue University, West Lafayette, Indiana 47907-2084, USA. Francisc@purdue.edu