CONTRIBUTION TO THE VIBRATIONAL NORMAL-MODES ANALYSIS OF D(8)-THF BY NEUTRON INELASTIC-SCATTERING

Authors
COULOMBEAU C JOBIC H
Citation
C. Coulombeau et H. Jobic, CONTRIBUTION TO THE VIBRATIONAL NORMAL-MODES ANALYSIS OF D(8)-THF BY NEUTRON INELASTIC-SCATTERING, Journal of molecular structure. Theochem, 330, 1995, pp. 127-130
Citations number
7
Categorie Soggetti
Chemistry Physical
Journal title
Journal of molecular structure. Theochem → ACNP
ISSN journal
01661280
Volume
330
Year of publication
1995
Pages
127 - 130
Database
ISI
SICI code
0166-1280(1995)330:<127:CTTVNA>2.0.ZU;2-P
Abstract
The Neutron Inelastic Scattering (NIS) spectrum of deuterated tetrahyd rofuran d(g)-THF has been recorded between 20 and 2000 cm(-1). The low est frequency internal vibration is located at 120 +/- 5 cm(-1), in go od agreement with the solid state Raman spectrum. The NIS spectrum has been simulated using the results of a Quantum Mechanical calculation (E. Gallinella, B. Cadioli, J.P. Flament and G. Berthier, J. Mol. Stru ct (Theochem), in press) which also agrees with the experimental frequ encies using a scale factor of 0.95.