Quantum dynamics calculations on new ab initio potential energy surfaces for the O(1D)HCl system. I. Single surface dynamics
IMS・Hokkaido Univ.
○Wensheng Bian，H. Kamisaka，S. Nanbu，K. Tanaka，A. Aoyagi，H. Nakamura
Abstract
Exact quantum dynamics calculations with total angular momentum J=0 are performed with use of the hyperspherical coordinate method for reactions O(1D)+HCl -> OH+Cl,OCl+H. The new ab initio interpolated potential energy surfaces(PES) which are constructed by Nanbu et al. based upon MRCI+Q calculations with a very large basis set,are employed. Reaction probabilities will be reported, and reaction mechanisms and the role of the electronically excited PES will be discussed
Exact quantum dynamics calculations with total angular momentum J=0 are performed with use of the hyperspherical coordinate method for reactions O(1D)+HCl -> OH+Cl,OCl+H. The new ab initio interpolated potential energy surfaces(PES) which are constructed by Nanbu et al. based upon MRCI+Q calculations with a very large basis set,are employed. Reaction probabilities will be reported, and reaction mechanisms and the role of the electronically excited PES will be discussed