Ah initio calculations of the potential energy surface for the reaction N(D-2)+CH3F

Authors
Zhou, XG Yu, SQ Li, J Sheng, ZY Zhang, LM Ma, XX
Citation
Xg. Zhou et al., Ah initio calculations of the potential energy surface for the reaction N(D-2)+CH3F, CHEM P LETT, 339(1-2), 2001, pp. 117-124
Citations number
16
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
CHEMICAL PHYSICS LETTERS
ISSN journal
00092614 → ACNP
Volume
339
Issue
1-2
Year of publication
2001
Pages
117 - 124
Database
ISI
SICI code
0009-2614(20010504)339:1-2<117:AICOTP>2.0.ZU;2-L
Abstract
The extensive potential energy surface for the reaction of N(D-2) and CH3F has been studied using the G2MP2 level of theory. The calculations reveal t hat the reaction will lead to the intermediate trans-CH3NF firstly, which s ubsequently decomposes and isomerizes to products. Based on the present ab initio potential energy surface, the production channel, CH2NF + H is the m ost feasible. The minimum-energy path is analyzed by an intrinsic reaction coordinate calculation. (C) 2001 Elsevier Science B.V. All rights reserved.