๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

A scaled force field for tetrahydrofuran and its isotopomers from quantum mechanical calculations and infrared and Raman spectra

โœ Scribed by Enzo Gallinella; Beniamino Cadiolia; Jean Pierre Flament; Gaston Berthier

Book ID
113258149
Publisher
Elsevier Science
Year
1994
Tongue
English
Weight
949 KB
Volume
315
Category
Article
ISSN
0166-1280

No coin nor oath required. For personal study only.

๐Ÿ“œ SIMILAR VOLUMES

Infrared and Raman spectra of trimethoxy
Infrared and Raman spectra of trimethoxyborane isotopomers and quantum-chemical studies of structure and force field
โœ Alison M. Coats; Donald C. McKean; Howell G.M. Edwards; Victor A. Fawcett ๐Ÿ“‚ Article ๐Ÿ“… 2010 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 379 KB

Infrared and Raman spectra in the gas phase are reported for trimethoxyborane, B(OCH 3 ) 3 , and its 13 C 3 and d 9 isotopomers. Some liquid phase Raman data were also obtained. Quantum-chemical (QC) studies of structure and force field have been made with B3LYP and MP2 models. These studies highlig

Raman spectrum of coronene: a scaled qua
Raman spectrum of coronene: a scaled quantum mechanical force field study
โœ Ulrich Fleischer; Peter Pulay ๐Ÿ“‚ Article ๐Ÿ“… 1998 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 272 KB ๐Ÿ‘ 2 views

The Raman spectrum of coronene was calculated using the scaled quantum mechanical force รeld approach, based on density functional calculations at the B3LYP/6-31G\* level. This procedure applied to benzene reproduces the position of the gas phase fundamentals with 7 cm-1 absolute mean deviation. Sem