Journal Title
Title of Journal: Sci China Ser BChem
|
Abbravation: Science in China Series B: Chemistry
|
Publisher
SP Science in China Press
|
|
|
|
|
|
Authors: Feng Zhang WeiHai Fang Yi Luo RuoZhuang Liu
Publish Date: 2009/11/25
Volume: 52, Issue: 11, Pages: 1885-
Abstract
A general formula for the multidimensional Monte Carlo microcanonical nonadiabatic rate constant expressed in configuration space is applied to calculate the rate of intersystem crossing ISC between the ground S0 and first excited triplet T1 states for isocyanic acid One two and threedimensional potential energy surfaces are constructed by coupledcluster singledouble CCSD calculations which are used for Monte Carlo sampling The calculated S0→T1 ISC rate is in good agreement with experimental findings which gives us a reason to believe that the multidimensional Monte Carlo microcanonical nonadiabatic rate theory is a very effective method for calculating nonadiabatic transition rate of a polyatomic molecule
Keywords:
.
|
Other Papers In This Journal:
|