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Proceedings Paper

Computer simulation study of electronic spectroscopy in water
Author(s): Hyung J. Kim; Badry D. Bursulaya; Jonggu Jeon; Dominic A. Zichi
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Paper 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.

Paper Details

Date Published: 24 April 1998
PDF: 10 pages
Proc. SPIE 3273, Laser Techniques for Condensed-Phase and Biological Systems, (24 April 1998); doi: 10.1117/12.306113
Show Author Affiliations
Hyung J. Kim, Carnegie Mellon Univ. (United States)
Badry D. Bursulaya, Carnegie Mellon Univ. (United States)
Jonggu Jeon, Carnegie Mellon Univ. (United States)
Dominic A. Zichi, NeXstar Pharmaceuticals, Inc. (United States)


Published in SPIE Proceedings Vol. 3273:
Laser Techniques for Condensed-Phase and Biological Systems
Norbert F. Scherer; Janice M. Hicks, Editor(s)

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