Spectroscopic properties and stability of the SH x H2O open shell complex

Shiyu Du; Joseph S Francisco

doi:10.1063/1.3089869

Spectroscopic properties and stability of the SH x H2O open shell complex

J Chem Phys. 2009 Mar 28;130(12):124304. doi: 10.1063/1.3089869.

Authors

Shiyu Du¹, Joseph S Francisco

Affiliation

¹ Department of Chemistry, Purdue University, West Lafayette, Indiana 47907-1393, USA. dus@purdue.edu

PMID: 19334827
DOI: 10.1063/1.3089869

Abstract

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.