Theoretical studies of the infrared and Raman spectra of perylene
作者： Kate K Ong , James O Jensen , Hendrik F Hameka
DOI: 10.1016/S0166-1280(98)00266-8
关键词: Raman spectroscopy 、 Molecular vibration 、 Basis set 、 Rule of mutual exclusion 、 Chemistry 、 Normal mode 、 Analytical chemistry 、 Hot band 、 Hartree–Fock method 、 Perylene 、 Molecular physics
摘要: … perylene at the Hartree–Fock and B3LYP (DFT) levels of theory using the standard 6-31G* basis set. A detailed analysis of the normal vibrational modes of perylene … the perylene make …
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