Spectroscopic properties and stability of the SH x H2O open shell complex.
High level quantum chemical calculations on the open shell SH x H(2)O complex have been carried out using coupled-cluster theory. Two stable isomers of the complex are found. The equilibrium geometries, binding energies, and spectroscopic properties for both isomers of the SH x H(2)O open shell complex are presented. The bonding feature of the complexes is compared with another important open shell complex OH x H(2)O using the natural bond orbital theory.
Du
Shiyu
S
Department of Chemistry, Purdue University, West Lafayette, Indiana 47907-1393, USA. dus@purdue.edu
Francisco
Joseph S
JS