Title

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

Journal Title

Chemical Physics

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