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Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/3423

Title: Structure and vibrational spectrum of some polycyclic aromatic compounds studied by density functional theory .1. Naphthalene, azulene, phenanthrene, and anthracene
Authors: MARTIN, Jan
EL-YAZAL, Jamal
FRANCOIS, Jean-Pierre
Issue Date: 1996
Publisher: AMER CHEMICAL SOC
Citation: JOURNAL OF PHYSICAL CHEMISTRY, 100(38). p. 15358-15367
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.
Notes: LIMBURGS UNIV CTR,DEPT SBG,INST SCI MAT,B-3590 DIEPENBEEK,BELGIUM. UNIV ANTWERP,INST SCI MAT,DEPT CHEM,B-2610 WILRIJK,BELGIUM.
URI: http://hdl.handle.net/1942/3423
DOI: 10.1021/jp960598q
ISI #: A1996VH46300010
ISSN: 0022-3654
Type: Journal Contribution
Appears in Collections: Research publications

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