STATIONARY-POINTS OF THE POTENTIAL SURFACE FOR THE REACTION F--]FCH3+CL- - RESULTS OF LARGE-SCALE COUPLED-CLUSTER CALCULATIONS(CH3CL)

Authors
BOTSCHWINA P HORN M SEEGER S OSWALD R
Citation
P. Botschwina et al., STATIONARY-POINTS OF THE POTENTIAL SURFACE FOR THE REACTION F--]FCH3+CL- - RESULTS OF LARGE-SCALE COUPLED-CLUSTER CALCULATIONS(CH3CL), Berichte der Bunsengesellschaft fur Physikalische Chemie, 101(3), 1997, pp. 387-390
Citations number
23
Categorie Soggetti
Chemistry Physical
Journal title
Berichte der Bunsengesellschaft fur Physikalische Chemie
ISSN journal
00059021 → ACNP
Volume
101
Issue
3
Year of publication
1997
Pages
387 - 390
Database
ISI
SICI code
0005-9021(1997)101:3<387:SOTPSF>2.0.ZU;2-J
Abstract
Stationary points of the potential surface for the S(N)2 reaction F-+C H3Cl-->FCH3+Cl- have been investigated by large-scale CCSD(T) calculat ions. The ion-dipole complexes in the reactant and product channels ha ve well depths of 15.8 and 9.6 kcal mol(-1), respectively, and are sep arated by a small barrier of 3.3 +/- 0.3 kcal mol(-1). The molar react ion enthalpy at 298 K is obtained to be -31.5 kcal mol(-1).