TY - JOUR
T1 - Toward computation of bulk quadrupolar signals in vibrational sum frequency generation spectroscopy
AU - Morita, Akihiro
N1 - Funding Information:
The author is grateful to Prof. Casey Hynes for valuable discussion. This work was supported by the Grants-in-Aid (no. 15550012) and National Research Grid Initiative (NAGERI) of the Ministry of Education and Science, Japan.
PY - 2004/11/11
Y1 - 2004/11/11
N2 - Theoretical expressions for the bulk quadrupolar contributions in the vibrational sum frequency generation (SFG) spectra are presented for computational purposes. The quadrupolar terms, consisting of resonant and nonresonant components to the infrared frequency, are described by the energy representation and the time-dependent representation, which are extension of our previous SFG theories [A. Morita and J.T. Hynes, Chem. Phys. 258 (2000) 371, J. Phys. Chem. B 106 (2002) 673]. The present formulas are readily incorporated in molecular dynamics calculations of the bulk SFG signals as well as the surface signals.
AB - Theoretical expressions for the bulk quadrupolar contributions in the vibrational sum frequency generation (SFG) spectra are presented for computational purposes. The quadrupolar terms, consisting of resonant and nonresonant components to the infrared frequency, are described by the energy representation and the time-dependent representation, which are extension of our previous SFG theories [A. Morita and J.T. Hynes, Chem. Phys. 258 (2000) 371, J. Phys. Chem. B 106 (2002) 673]. The present formulas are readily incorporated in molecular dynamics calculations of the bulk SFG signals as well as the surface signals.
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U2 - 10.1016/j.cplett.2004.08.137
DO - 10.1016/j.cplett.2004.08.137
M3 - Article
AN - SCOPUS:7044246159
SN - 0009-2614
VL - 398
SP - 361
EP - 366
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 4-6
ER -