Spin-orbit effect in the energy pooling reaction O2(a 1Delta)+O2(a 1Delta)-->O2(b 1Sigma)+O2(X 3Sigma)

Rui-Feng Lu; Pei-Yu Zhang; Tian-Shu Chu; Ting-Xian Xie; Ke-Li Han

doi:10.1063/1.2713399

Spin-orbit effect in the energy pooling reaction O2(a 1Delta)+O2(a 1Delta)-->O2(b 1Sigma)+O2(X 3Sigma)

J Chem Phys. 2007 Mar 28;126(12):124304. doi: 10.1063/1.2713399.

Authors

Rui-Feng Lu¹, Pei-Yu Zhang, Tian-Shu Chu, Ting-Xian Xie, Ke-Li Han

Affiliation

¹ State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China.

PMID: 17411120
DOI: 10.1063/1.2713399

Abstract

Five-dimensional nonadiabatic quantum dynamics studies have been carried out on two new potential energy surfaces of S(2)((1)A(')) and T(7)((3)A(")) states for the title oxygen molecules collision with coplanar configurations, along with the spin-orbit coupling between them. The ab initio calculations are based on complete active state second-order perturbation theory with the 6-31+G(d) basis set. The calculated spin-orbit induced transition probability as a function of collision energy is found to be very small for this energy pooling reaction. The rate constant obtained from a uniform J-shifting approach is compared with the existing theoretical and experimental data, and the spin-orbit effect is also discussed in this electronic energy-transfer process.