THE BOND-DISSOCIATION ENERGIES OF 1-BUTENE

Authors
BAUSCHLICHER CW
Citation
Cw. Bauschlicher, THE BOND-DISSOCIATION ENERGIES OF 1-BUTENE, Chemical physics letters, 239(4-6), 1995, pp. 252-257
Citations number
26
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
239
Issue
4-6
Year of publication
1995
Pages
252 - 257
Database
ISI
SICI code
0009-2614(1995)239:4-6<252:TBEO1>2.0.ZU;2-8
Abstract
The bond dissociation energies of 1-butene (CH2=CHCH2CH3) and several calibration systems are computed using the G2(MP2) approach. The agree ment between the calibration systems and experiment is very good. The computed values for l-butene are compared with those for the calibrati on systems and the agreement between the computed results for l-butene and the 'rule of thumb' values from the smaller systems is remarkably good.