Open AccessTheoretical study of molecular vibrational hyperpolarizability of 4-N-methylstilbazonium salt derivatives
Author(s) -
Lu Zhen-Ping,
K. Han,
Haipeng Li,
Wentao Zhang,
Zhimin Huang,
Xiaopeng Shen,
Zhaohui Zhang,
Lei Bai
Publication year - 2007
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.56.5843
Subject(s) - hyperpolarizability , molecular vibration , raman spectroscopy , hot band , vibrational spectrum , normal mode , molecular physics , molecule , harmonic oscillator , materials science , infrared , atomic physics , chemistry , computational chemistry , physics , optics , quantum mechanics , polarizability , vibration , organic chemistry
Based on double harmonic oscillator (DHO) approximation, the static vibrational first hyperpolarizabilities,and the IR and Raman spectra of 4-N-methylstilbazonium salt derivatives are calculated using coupled perturbed Hartree-Fock (CPHF) approach. Two vibrational normal modes which dominate the contribution to the vibrational first hyperpolarizabilities are obtained. It is found that the static vibrational first hyperpolarizabilities of title molecules are large and show a good linear relationship with their electronic counterparts. For the first time we give an approach of estimating the vibrational first hyperpolarizabilities using a few normal modes identified from IR and Raman spectral peaks, which the name as the few mode approach. The results indicate that this approach is practical in the estimation of the vibrational first hyperpolarizability.