REFINED AB-INITIO INELASTIC NEUTRON-SCATTERING SPECTRUM OF THIOPHENE

Authors
ATTER GD CHAPMAN DM HESTER RE GREEN DA MITCHELL PCH TOMKINSON J
Citation
Gd. Atter et al., REFINED AB-INITIO INELASTIC NEUTRON-SCATTERING SPECTRUM OF THIOPHENE, Journal of the Chemical Society. Faraday transactions, 93(17), 1997, pp. 2977-2980
Citations number
13
Categorie Soggetti
Chemistry Physical","Physics, Atomic, Molecular & Chemical
Journal title
Journal of the Chemical Society. Faraday transactions → ACNP
ISSN journal
09565000
Volume
93
Issue
17
Year of publication
1997
Pages
2977 - 2980
Database
ISI
SICI code
0956-5000(1997)93:17<2977:RAINSO>2.0.ZU;2-8
Abstract
An ab initio vibrational analysis of thiophene at the HF/6-31G level has been carried out. The Cartesian force constant matrix was transfor med into one in a symmetry coordinate system and used as the starting point for a refinement procedure. Both optical vibrational frequencies and inelastic neutron scattering (INS) data were used in the refineme nt procedure. The final calculated INS spectrum is in good agreement w ith the experimental data.