Density Functional Theory Study of Vibrational Spectra. 2. Assignment of Fundamental Vibrational Frequencies of Fulvene
Document Type
Article
Publication Date
1-1-1995
Description
Ab initio restricted Hartree-Fock (RHF) and density function theory calculations using Becke's exchange and Lee-Yang-Parr's correlation functionals (BLYP) were carried out to study the molecular structure and vibrational spectrum of fulvene. Comparison of the calculated and experimental results indicates the density functional BLYP/6-31G* method is more accurate in predicting fundamental vibrational frequencies than the scaled Hartree-Fock approach. On the basis of the calculated results, reassignment of some fundamental vibrational modes of fulvene is proposed. This study shows that density functional theory is a very promising method for understanding the vibrational spectra of organic compounds.
Citation Information
Wheeless, Christine J.M.; Zhou, Xuefeng; and Liu, Ruifeng. 1995. Density Functional Theory Study of Vibrational Spectra. 2. Assignment of Fundamental Vibrational Frequencies of Fulvene. Journal of Physical Chemistry. Vol.99(33). 12488-12492. https://doi.org/10.1021/j100033a019 ISSN: 0022-3654
