화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.105, No.1, 134-139, 2001
Capability of LEPS surfaces to describe the kinetics and dynamics of non-collinear reactions
The popular LEPS surface for collinear reaction paths and a simple bent surface yielding a nonlinear saddle point geometry were used to examine the capability of the LEPS surfaces in describing the kinetics and dynamics of systems with noncollinear reaction paths. The parameters calculated for the atom-diatom Cl + ClH reaction include geometries, vibrational frequencies, and curvatures (to estimate the tunneling effect) along the reaction path, as well as variational transition-state theory rate constants and kinetic isotope effects. The collinear LEPS and the bent surfaces for this triatomic system show similar behavior, so similar behavior in noncollinear polyatomic reactions may be expected, with the consequence of saving time and computational effort.