학술논문
A multiconfigurational self-consistent field study of the thermal decomposition of methyl azide.
Document Type
Article
Source
Subject
*AZIDES
*CHEMICAL decomposition
*
Language
ISSN
0021-9606
Abstract
Focuses on the determination of thermal decomposition of methyl azide using the complete active space self-consistent field method and Moller-Plesset theory. Predicted occurrence of the reaction in two steps via nitrene intermediate; Calculated energy barrier height for both processes.