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.
| Identifer | oai:union.ndltd.org:ETSU/oai:dc.etsu.edu:etsu-works-14797 |
| Date | 01 January 1996 |
| Creators | Zhou, Xuefeng, Liu, Ruifeng |
| Publisher | Digital Commons @ East Tennessee State University |
| Source Sets | East Tennessee State University |
| Detected Language | English |
| Type | text |
| Source | ETSU Faculty Works |
Page generated in 0.0023 seconds