Mean vibrational amplitudes of 1,3-butadiene, acrolein and glyoxal

Authors
Panchenko, YN Sipachev, VA Cyvin, SJ Bock, CW De Mare, GR
Citation
Yn. Panchenko et al., Mean vibrational amplitudes of 1,3-butadiene, acrolein and glyoxal, J MOL STRUC, 567, 2001, pp. 211-216
Citations number
36
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF MOLECULAR STRUCTURE
ISSN journal
00222860 → ACNP
Volume
567
Year of publication
2001
Pages
211 - 216
Database
ISI
SICI code
0022-2860(20010613)567:<211:MVAO1A>2.0.ZU;2-A
Abstract
The mean vibrational amplitudes of 1,3-butadiene, acrolein, and glyoxal hav e been calculated by explicitly including the effects of kinematic anharmon icity, and are compared with the corresponding amplitudes with this effect neglected. The scaled and unsealed quantum-mechanical force fields calculat ed at the correlated MP2/631G*//MP2/6-31G* computational level were used. T he calculated results are also compared with the available experimental dat a. (C) 2001 Elsevier Science Ltd All rights reserved.