An ab initio molecular orbital study of the reaction NH2+NO → H2+N2O
作者： Lane A Baker , Shujun Su
DOI: 10.1016/S0301-0104(97)00319-4
关键词: Molecular orbital 、 Chemistry 、 Potential energy surface 、 Computational chemistry 、 Non-bonding orbital 、 Crystallography 、 Reaction path 、 Molecular orbital theory 、 Ab initio
摘要: Abstract Potential energy surface of the reaction NH 2 +NO → H +N O has been studied at several high levels ab initio molecular orbital theory. The pathway involves initially formation without a barrier twisted non-planar H N–NO nitrosamine intermediate, and C s symmetry transition state, followed by dihydrogen elimination to form products. path bifurcates before state. At MP4(SDTQ)/6-311G(2d,p)//CASSCF/6-31G(d,p) level theory, for this is found be +33.7 kcal/mol.
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