Potential energy surface of the phot

Potential energy surface of the photolysis of isocyanic acid HNCO

The dissociation curves of the photolysis of the isocyanic acidHNCOHN+CO corresponding to the ground state (S0), the first triplet excited state (T1) and the first singlet excited state (S1) have been studied respectively at the UHF/6-311G** and CIS/6-311G** levels using ab initio method. The energy surface crossing points, S1/T1, T1/S0 and S1/S0, have been found and the characteristics of the energy minimum crossing point were given, based on which, the changes of the crossing points' geometries along the lower electronic energy surface and its end-result have been located according to the steepest descent principle. The computational result indicates that the photolysis of the isocyanic acid HNCOHN+CO has three competitive reaction channels ((A)-(C)), and from the kinetic piont of view, channel (A) is the most advantageous.

作 者： ZHAO Li LI Zonghe   作者单位： Department of Chemistry, Beijing Normal University, Beijing 100875, China  刊 名： 中国科学B辑(英文版)  EI SCI 英文刊名： SCIENCE IN CHINA(SCIENTIA SINICA)  年，卷(期)： 2001 44(1)  分类号： O6  关键词： isocyanic acid   photolysis   potential energy surface crossing  

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