화학공학소재연구정보센터
Journal of Chemical Physics, Vol.109, No.1, 170-176, 1998
Theoretical investigations of the lifetime of SH and SD ((A)over-tilde (2)Sigma(+)) in M center dot center dot center dot SH/D (M=Ne,Ar,Kr) complexes
The Lifetimes of SH and SD in the (A) over tilde (2)Sigma(+) electronic state are investigated as a function of the intermolecular vibrational states of Ne ... SH, Ar ... SH and Kr ... SH. Model potentials are developed for these systems and the lifetimes, calculated from these potentials, agree well with those reported by Miller, and co-workers [Applegate, Yang and Miller, J. Chem. Phys. 109, 162 (1998)]. The calculated Lifetimes are analyzed using an empirical ballistic model that assumes that the rare gas atom effectively blocks electronic predissociation for certain geometries. The results of this model are found to be in good agreement with the more demanding adiabatic calculations of the dynamics and with the experimental lifetimes.