Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1251405 | Chemical Research in Chinese Universities | 2006 | 4 Pages |
Abstract
The reaction mechanisms of HNCS with NH(X3Σ) 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 zero-point 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(X3Σ) 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 products. The reaction is exothermic.
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Physical Sciences and Engineering
Chemistry
Chemistry (General)
Authors
LIU Peng-jun, ZHANG Lian-hua, SUN Hao, CHANG Ying-fei, WANG Rong-shun,