Computer simulation study of electronic spectroscopy in water

Hyung J. Kim; Badry D. Bursulaya; Jonggu Jeon; Dominic A. Zichi

doi:10.1117/12.306113

24 April 1998 Computer simulation study of electronic spectroscopy in water

Hyung J. Kim, Badry D. Bursulaya, Jonggu Jeon, Dominic A. Zichi

Proceedings Volume 3273, Laser Techniques for Condensed-Phase and Biological Systems; (1998) https://doi.org/10.1117/12.306113
Event: Optoelectronics and High-Power Lasers and Applications, 1998, San Jose, CA, United States

Abstract

Linear and nonlinear spectroscopy of liquid water is studied with molecular dynamics computer simulation techniques. The electronic structure variation of each solvent molecule with its local environment is effected via a truncated adiabatic basis-set description. By the inclusion of both linear and nonlinear electronic response, this accounts for the instantaneous adjustment of the water dipole moment and polarizability to the fluctuating local electric field. It also allows for the electronic relaxation effects associated with excitations through a mixing of different excited electronic configurations. By employing the TAB/10D potential model developed recently in our group, the electronic absorption, far-IR, depolarized Raman scattering and optical Kerr effect spectroscopy of water are examined under ambient conditions.

Citation Download Citation

Hyung J. Kim, Badry D. Bursulaya, Jonggu Jeon, and Dominic A. Zichi "Computer simulation study of electronic spectroscopy in water", Proc. SPIE 3273, Laser Techniques for Condensed-Phase and Biological Systems, (24 April 1998); https://doi.org/10.1117/12.306113

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