Potential energy surface of the photolysis of isocyanic acid HNCO

作     者：赵丽 李宗和 

作者机构：Department of Chemistry Beijing Normal University Beijing China 

出 版 物：《Science China Chemistry》 (中国科学（化学英文版）)

年 卷 期：2001年第44卷第1期

页      面：31-38页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 070304[理学-物理化学(含∶化学物理)] 08[工学] 0817[工学-化学工程与技术] 0703[理学-化学] 

基　　金：the National Natural Science Foundation of China (Grant No. 29713007) 

主　　题：isocyanic acid photolysis potential energy surface crossing 

摘      要：The dissociation curves of the photolysis of the isocyanic acid $HNCO\xrightarrow{{hv}}HN + CO$ 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 usingab 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 $HNCO\xrightarrow{{hv}}HN + CO$ has three competitive reaction channels ((A)—(C)), and from the kinetic piont of view, channel (A) is the most advantageous.