Ab initio and analytical intermolecular potential for ClO-H2O.
In recent years, the ClO free radical has been found to play an important role in the ozone removal processes in the atmosphere. In this work, the authors present a potential energy surface scan of the ClO.H2O system with high-level ab initio methods. Because of the existence of low-lying excited states of the ClO.H2O complex and their potential impact on the chemical behavior of the ClO radical in the atmosphere, the authors perform the potential energy surface scan at the CCSD(T)/aug-cc-pVTZ level of theory of both the first excited and ground states. Analytical potentials for both ground and excited states, with the ClO and H2O units held fixed at their optimized geometries and with anisotropic atomic polarizabilities modeling the physics of the unpaired electron in the ClO radical, were built based on a Thole-type model. The two minima of the ClO.H2O complex are recovered by the analytical potential.
Du
Shiyu
S
Department of Chemistry, Purdue University, West Lafayette, Indiana 47907-1393, USA.
Francisco
Joseph S
JS
Schenter
Gregory K
GK
Garrett
Bruce C
BC