Výsledky vyhledávání - "Sun Jia-Zhong"

A detailed singlet potential energy surface (PES) of [Si, C, O, O] system including a van der Waals (vdW) complex SiO CO, eight isomers, and twelve transition states is investigated by MP2 and QCISD(T) (single-point) methods. At the final QCISD(T)/6�

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::da448cc48db155d7301cdac6df9a22b0
https://doi.org/10.1002/cjoc.20030210207

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The Structures and Stability of HNOS Isomers

Autor: Sun Jia-Zhong, Li Ze-Sheng, FU Hong-Gang, Yu Haitao, Chi Yu-juan, Xin Baifu

Publikováno v: Chinese Journal of Chemistry. 21:30-35

Potential energy surface of HNOS system is investigated by means of MP2 method with 6–311 ++ G(d, p) basis set. The energy for each minimum and saddle point on the potential energy surface is corrected at the QCISD(T)/6–311 ++ G(3df, 2p) level of

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::50307175c12cd9b15c61a6d7efab8861
https://doi.org/10.1002/cjoc.20030210109

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Ab initio Mechanism Study on the Reaction of Chlorine Atom with Formic Acid

Autor: Y U Haitao, Chi Yu-juan, Li Ze-Sheng, FU Hong-Gang, Sun Jia-Zhong

Publikováno v: Chinese Journal of Chemistry. 21:244-248

The potential energy surface (PES) for the reaction of Cl atom with HCOOH is predicted using ab initio molecular orbital calculation methods at UQCISD(T, full)/6–311 ++ G(3df,2p)/UMP2(full)/6–311+ G(d, p) level of theory with zero-point vibration

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::617c23de5b49c4b27e469b2078cf2d14
https://doi.org/10.1002/cjoc.20030210307

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