Direct dynamic study on the hydrogen abstraction reaction of H2CO with NCO

A direct ab initio dynamics method is used to investigate the hydrogen‐ion reaction of H2CO with NCO. The potential energy surface information is obtained at the MP2/6‐311G(d,p) level. More accurate single‐point energy is refined at the G3(MP2)//MP2/6‐311G(d,p) level. Furthermore, the rate constants...

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Veröffentlicht in:	International journal of chemical kinetics 2009-06, Vol.41 (6), p.394-400
Hauptverfasser:	Sun, Hao, Huang, Xu-Ri, Pan, Xiu-Mei, Wang, Rong-Shun, Sun, Chia-Chung
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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