Acta Phys. -Chim. Sin. ›› 2013, Vol. 29 ›› Issue (04): 731-736.doi: 10.3866/PKU.WHXB201302044

• THEORETICAL AND COMPUTATIONAL CHEMISTRY • Previous Articles     Next Articles

Optically Active Sum Frequency Generation of Amino Acid Molecules

YING Xiao1, LI Hong-Gang1, LIU Hai-Yang2, WANG Hui3, JI Liang-Nian3   

  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:2012-10-25 Revised:2013-02-04 Published:2013-03-25
  • Supported by:

    The project was supported by the National Natural Science Foundation of China (20971046, 21171057, 61178037, 11004256) and State Key Laboratory of Optoelectronic Materials and Technologies of Sun Yat-Sen University, China.

Abstract:

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.

Key words: Amino acid, Optical activity, Sum frequency generation, Simulation

MSC2000: 

  • O641