Structure and vibrational spectrum of some polycyclic aromatic compounds studied by density functional theory. 1. Naphthalene, azulene, phenanthrene, and …
JML Martin, J El-Yazal, JP François - The Journal of Physical …, 1996 - ACS Publications
The geometry and harmonic frequencies of naphthalene, azulene, phenanthrene, and
anthracene have been computed using the Becke three-parameter Lee− Yang− Parr …
anthracene have been computed using the Becke three-parameter Lee− Yang− Parr …
A scaled force field for tetrahydrofuran and its isotopomers from quantum mechanical calculations and infrared and Raman spectra
E Gallinella, B Cadiolia, JP Flament… - Journal of Molecular …, 1994 - Elsevier
Based on a comprehensive examination of the infrared and Raman spectra of
tetrahydrofuran and its perdeuterated isotopomer, and on reliable ab initio quantum …
tetrahydrofuran and its perdeuterated isotopomer, and on reliable ab initio quantum …
Vibrational modelling in large polycyclic aromatic hydrocarbons
N Rougeau, JP Flament, P Youkharibache… - Journal of Molecular …, 1992 - Elsevier
The scaled quantum mechanical force field (SQM) of a series of polycyclic aromatic
hydrocarbons (PAH) of astrophysical interest was calculated at the MNDO level. The set of …
hydrocarbons (PAH) of astrophysical interest was calculated at the MNDO level. The set of …