A COMPUTATIONAL STUDY OF THE REACTION OF C-2 WITH CH4

Authors
RICHARDSON SL FRANCISCO JS
Citation
Sl. Richardson et Js. Francisco, A COMPUTATIONAL STUDY OF THE REACTION OF C-2 WITH CH4, Molecular physics, 83(5), 1994, pp. 1041-1044
Citations number
13
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Molecular physics → ACNP
ISSN journal
00268976
Volume
83
Issue
5
Year of publication
1994
Pages
1041 - 1044
Database
ISI
SICI code
0026-8976(1994)83:5<1041:ACSOTR>2.0.ZU;2-E
Abstract
Ab initio calculations are used to investigate the energetics of the r eaction of C-2(X (1) Sigma(g)(+)) with CH4. The heat of reaction is pr edicted to be exothermic by 5.4 kcal mol(-1) and the barrier height is 0.2 kcal mol(-1) at the QCISD(T)/6-311++G(2df,2p)//UMP2/6-311G(2df,2p ) level of theory. The implications of the results are discussed in te rms of their importance to the atmospheric evolution of ethane oceans on Titan.