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Density Functional Theory Study of Vibrational Spectra. 3. Assignment of Fundamental Vibrational Modes of Quadricyclane

Density functional theory BLYP (Becke's exchange and Lee-Yang-Parr's correlation functionals), ab initio Hartree-Fock (HF) and hybrid DFT/HF B3LYP calculations were carried out to study the structure and vibrational spectra of quadricyclane. The BLYP/6-31G* and scaled HF/6-31G* frequencies correspond well with each other and with available experimental assignment of the fundamental vibrational modes. Based on conformity between the calculated and experimental results, a plausible assignment of two remaining a1 modes and all non-CH stretching a2, b1, and b2 modes is proposed.

Identiferoai:union.ndltd.org:ETSU/oai:dc.etsu.edu:etsu-works-14797
Date01 January 1996
CreatorsZhou, Xuefeng, Liu, Ruifeng
PublisherDigital Commons @ East Tennessee State University
Source SetsEast Tennessee State University
Detected LanguageEnglish
Typetext
SourceETSU Faculty Works

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