THE BIMOLECULAR PYROLYSIS OF ACETIC-ACID - AN AB-INITIO STUDY

Authors
BENCIVENNI L LOSADA SC PIERETTI A QUIRANTE JJ
Citation
L. Bencivenni et al., THE BIMOLECULAR PYROLYSIS OF ACETIC-ACID - AN AB-INITIO STUDY, Chemical physics letters, 276(1-2), 1997, pp. 26-30
Citations number
13
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
276
Issue
1-2
Year of publication
1997
Pages
26 - 30
Database
ISI
SICI code
0009-2614(1997)276:1-2<26:TBPOA->2.0.ZU;2-#
Abstract
An ab initio study of a bimolecular mechanism for the pyrolysis of ace tic acid is reported. At the best method employed (MP2/6-31G) a six-s ite transition state is localised. Energy single-point calculations we re performed up to MP4(SDTQ)/6-31G//MP2/6-31G*. (C) 1997 Published by Elsevier Science B.V.