Title
Structure and vibrational spectrum of some polycyclic aromatic compounds studied by density functional theory : 1 : naphtalene, azulene, phenanthrene, and anthracene Structure and vibrational spectrum of some polycyclic aromatic compounds studied by density functional theory : 1 : naphtalene, azulene, phenanthrene, and anthracene
Author
Faculty/Department
Faculty of Sciences. Chemistry
Publication type
article
Publication
Washington, D.C. ,
Subject
Chemistry
Source (journal)
The journal of physical chemistry. - Washington, D.C., 1952 - 1996
Volume/pages
100(1996) :38 , p. 15358-15367
ISSN
0022-3654
0092-7325
1541-5740
ISI
A1996VH46300010
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
The geometry and harmonic frequencies of naphthalene, azulene, phenanthrene, and anthracene have been computed using the Becke three-parameter Lee-Yang-Parr functional (B3LYP) and basis sets of spd and spdf quality. A simple scaling procedure for the harmonic frequencies is proposed that brings computed harmonics to within 10-20 cm(-1) or better of experimental fundamentals without resorting to internal coordinate transformations. A complete reassignment of the vibrational spectrum of phenanthrene is proposed, and several reassignments are due for anthracene as well. The assignments of Sellers, Pulay, and Boggs (J. Am. Chem. Sec. 1985, 107, 6487) for naphthalene, and of Kozlowski, Rauhut, and Pulay (J. Chern. Phys. 1995, 103, 5650) for azulene, are largely confirmed.
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