학술논문
Application of SQMFF vibrational calculations to transition states: DFT and ab initio study of the kinetics of methyl azide and ethyl azide thermolysis
Document Type
Academic Journal
Source
Journal of Physical Chemistry A. Feb 12, 1998, Vol. 102 Issue 7, p1146, 6 p.
Subject
Language
ISSN
1089-5639
Abstract
The mechanism of the rate limiting step of the thermal decomposition of methyl azide and ethyl azide was investigated using density functional theory calculations. The chemically interesting aspects of the ground-state potential energy surface were fully optimized and a detailed normal-mode analysis for the reagents and the transition states was discussed. In addition, the force fields of transition states were modified with the aid of the scale factors determined for the force fields of methyl azide and ethyl azide in their ground state.