Author： Ding Y.-Q. Fang D.-C. Liu R.-Z.
Publisher： Taylor & Francis Ltd
ISSN： 1362-3028
Source： Molecular Physics, Vol.103, Iss.6-8, 2005-03, pp. : 767-774
Disclaimer: Any content in publications that violate the sovereignty, the constitution or regulations of the PRC is not accepted or approved by CNPIEC.
Abstract
CAS(12,11)/cc-pVDZ and CAS(12,11)/aug-cc-pVTZ calculations have been employed to investigate the reaction of CH?+?NO???products on the singlet energy surface and the possible reaction channels have been explored. Three intermediates, such as cis-HCON, trans-HCON and linear HCNO, are formed when methylidyne radical CH(X 2 ?) collides with nitrogen monoxide NO( 2 ?). After a series of the rearrangement and fission, the final stable products yield. In order to get more accurate energetics, single-point CAS(10,10)?+?1?+?2//CAS(12,11)/cc-pVDZ calculations have been performed for comparison.
Related content
Access to resources
Recommend
A potential energy surface for the ground state of CH 2
By Knowles P. Handy N.C. Carter S.
Molecular Physics, Vol. 49, Iss. 3, 1983-06 ,pp. :
Full-dimensional,
Molecular Physics, Vol. 111, Iss. 14-15, 2013-08 ,pp. :