[Quantum chemistry Ab initio calculation of vibration spectrum of beta-elemene].
In this study, ab initio calculation of vibration spectrum of beta-elemene has been performed at RHF/6-31G* level. Comparison with the experimental results, we succeed in assignment of normal modes of the fundamental frequency of the molecule. We have also discussed the characteristic vibrations, and scaled theoretical frequencies empirically.
Hu
J
J
Dalian Institute of Chemical Physics, Chinese Academy of Sciences, 116011 Dalian.
Ye
J
J
Cheng
G
G
Long
X
X
D000972:Antineoplastic Agents, Phytogenic / Q000737:chemistry*; D015394:Molecular Structure; D011789:Quantum Theory; D012717:Sesquiterpenes / Q000737:chemistry*; D013055:Spectrophotometry, Infrared; D014732:Vibration
D000972:Antineoplastic Agents, Phytogenic; D012717:Sesquiterpenes; C445979:beta-elemene