๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

A density functional theory derived force field for p-cresol. Use of the ultraviolet resonance Raman intensities to check the vibrational analysis accuracy

โœ Scribed by P. Lagant; H. Gallouj; G. Vergoten


Publisher
Elsevier Science
Year
1995
Tongue
English
Weight
863 KB
Volume
372
Category
Article
ISSN
0022-2860

No coin nor oath required. For personal study only.


๐Ÿ“œ SIMILAR VOLUMES


A density functional theory-derived forc
โœ H. Gallouj; P. Lagant; G. Vergoten ๐Ÿ“‚ Article ๐Ÿ“… 1998 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 256 KB ๐Ÿ‘ 2 views

The vibrational wavenumbers of 3-ethylindole were obtained from ab initio studies based on the density functional theory (DFT) approach. The assignments of the theoretical wavenumbers obtained after scaling of the internal force constants were compared with those of skatole and tryptophan. To check

A force field derived by density functio
โœ H. Gallouj; P. Lagant; G. Vergoten ๐Ÿ“‚ Article ๐Ÿ“… 1997 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 238 KB ๐Ÿ‘ 2 views

The vibrational wavenumbers of 4-ethylimidazole were obtained from ab initio studies based on the density functional theory approach. The assignments of the theoretical wavenumbers obtained after scaling of the internal force constants were performed by comparison with the observed Raman and infrare

Determination of force fields for nuclei
โœ P. Lagant; G. Vergoten; W. L. Peticolas ๐Ÿ“‚ Article ๐Ÿ“… 1999 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 82 KB ๐Ÿ‘ 2 views

The vibrational properties of some nucleic acid bases were investigated by normal coordinate analyses. To check the validity of a particular force field, the resonance Raman intensities were calculated using molecular orbital calculations and the determination of changes in bond orders occurring dur