Citation: YING Xiao, LI Hong-Gang, LIU Hai-Yang, WANG Hui, JI Liang-Nian. Optically Active Sum Frequency Generation of Amino Acid Molecules[J]. Acta Physico-Chimica Sinica doi: 10.3866/PKU.WHXB201302044 shu

Optically Active Sum Frequency Generation of Amino Acid Molecules

1.
1 Department of Applied Physics, South China university of Technology, Guangzhou 510641, P. R. China;
2 Department of Chemistry, South China university of Technology, Guangzhou 510641, P. R. China;
3 State Key Laboratory of Optoelectronics Materials and Technologies, Sun-Yat Sen University, Guangzhou 510275, P. R. China

Received Date: 25 October 2012
Available Online: 4 February 2013
Fund Project: 国家自然科学基金(20971046, 21171057, 61178037, 11004256) (20971046, 21171057, 61178037, 11004256)

Optically active sum frequency generation (OA-SFG) spectra of a series of chiral amino acid molecules are simulated with the dipole length and dipole velocity formalisms using the sum-over-states theory based on ab initio restricted Hartree-Fock (RHF/6-311++G^**) and configuration interaction singles (CIS/6-311++G^**) quantum chemistry calculations. OA-SFG spectra calculated by the dipole velocity method accurately reproduce the experimental relative intensity of OA-SFG spectra of amino acids, but the dipole length simulation did not. This is because of the origin-sensitivity of dipole length formulations. This study shows that it is preferable to use the dipole velocity method over the dipole length method to simulate OA-SFG spectra.
- Amino acid,
- Optical activity,
- Sum frequency generation,
- Simulation
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