An ab initio molecular orbital study of the reaction NH2+NO → H2+N2O
Abstract
Potential energy surface of the reaction NH2+NO → H2+N2O has been studied at several high levels of ab initio molecular orbital theory. The reaction pathway involves initially the formation without a barrier of a twisted non-planar H2N-NO nitrosamine intermediate, and a Cs symmetry transition state, followed by a dihydrogen H2 elimination to form the products. The reaction path bifurcates before the transition state. At MP4(SDTQ)/6-311G(2d,p)//CASSCF/6-31G(d,p) level of theory, the reaction barrier for this path is found to be +33.7 kcal/mol.
Department(s)
Chemistry and Biochemistry
Document Type
Article
DOI
https://doi.org/10.1016/S0301-0104(97)00319-4
Publication Date
3-1-1998
Recommended Citation
Baker, Lane A., and Shujun Su. "An ab initio molecular orbital study of the reaction NH2+ NO→ H2+ N2O." Chemical physics 228, no. 1-3 (1998): 9-16.
Journal Title
Chemical Physics
