Temporal Electronic Structures of Nonresonant Raman Excited Virtual States of P-Hydroxybenzoic Acid
FANG Chao1** , SUN Li-Feng1
Institute of Nuclear and New Energy Technology, Tsinghua University, Beijing 100084
Abstract ：An algorithm is employed to calculate molecular bond polarizabilities of p-hydroxybenzoic acid, which supplies essential electronic information of the nonresonant Raman excited virtual states. The main dynamical behavior of the excited virtual states of p-hydroxybenzoic acid with 514.5 nm excitation is such that the Raman excited electrons tend to flow to the C–C connected with –OH and –COOH from the benzene ring because of the electronic repulsion effect. The distribution of the electrons at the final stage of relaxation is given out through the comparison between the bond electronic densities of the ground states and the bond polarizabilities after de-excitation. Furthermore, the relaxation characteristic times of bond polarizabilities shows that the transport of electrons on –COOH is distinct.
收稿日期: 2012-01-17
出版日期: 2012-07-31
:
33.20.Fb
(Raman and Rayleigh spectra (including optical scattering) ?)
36.20.Ng
(Vibrational and rotational structure, infrared and Raman spectra)
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2012, Vol. 29 
