Theoretical Studies on Reaction Mechanisms of HNCS with NH(X^3Σ)

作     者：LIU Peng-jun ZHANG Lian-hua SUN Hao CHANG Ying-fei WANG Rong-shun 

作者机构：Chemistry Depatrment of Hainan Normal University Haikou 571158 P. R. China Institute of Functional Material Chemistry Faculty of ChemistryNortheast Normal University Changchun 130024 P. R. China 

出 版 物：《Chemical Research in Chinese Universities》 (高等学校化学研究（英文版）)

年 卷 期：2006年第22卷第5期

页      面：635-638页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 070303[理学-有机化学] 0703[理学-化学] 

基　　金：Supported by the Natural Science Foundation of Hainan Province(No. 60505) and the Doctoral Research Fund of Hainan Nor-mal University 

主　　题：HNCS NH(X^3∑) Reaction mechanism Density functional theory(DFT) 

摘      要：The reaction mechanisms of HNCS with NH（X^3∑ ） were theoretically investigated. The minimum energy paths （MEP） of the reaction were calculated by using the density functional theory（DFT） at the B3LYP/6-311 ＋ ＋ G^＊＊ level. The equilibrium structural parameters, the harmonic vibrational frequencies, the total energies, and the zeropoint energies（ZPE） of all the species were calculated. The single-point energies along the MEP were further refined at the QCISD（T）/6-311 ＋ ＋ G^＊ ＊ level. It was found that the mechanisms of the HNCS ＋ NH（X^3∑） reaction involve two channels producing the HNC ＋ HNS and the N2H2 ＋ CS products. Channel 1 plays a dominant role and the HNC ＋ HNS are the main preduets. The reaction is exothermie.