OH.N2 and SH.N2 radical-molecule van der Waals complex.
OH and SH radicals are important in atmospheric chemistry because of their high reactivity. We examine the Van der Waals radical-molecule complexes formed by OH and SH radicals with molecular nitrogen. The van der Waals radical-molecule complex between OH and CO, which is isoelectronic to OH and N2, is also examined as a calibration of the computational results to literature experimental findings. In this work, we employ high level ab initio methods to investigate the stability and spectroscopic properties of these complexes. Natural bond analysis is also performed in order to study their bonding features.
Du
Shiyu
S
Department of Chemistry, Purdue University, West Lafayette, Indiana 47907-1393, USA.
Francisco
Joseph S
JS