Computer simulation study of electronic spectroscopy in water

被引：4

作者：

Kim, HJ ^{[1
]}

Bursulaya, BD ^{[1
]}

Jeon, JG ^{[1
]}

Zichi, DA ^{[1
]}

机构：

[1] Carnegie Mellon Univ, Dept Chem, Pittsburgh, PA 15213 USA

来源：

LASER TECHNIQUES FOR CONDENSED-PHASE AND BIOLOGICAL SYSTEMS | 1998年 / 3273卷

关键词：

solvation; Molecular Dynamics computer simulation; water; photoabsorption; far-infrared absorption; optical Kerr effect spectroscopy; depolarized Raman scattering;

D O I：

10.1117/12.306113

中图分类号：

O43 [光学];

学科分类号：

070207 ; 0803 ;

摘要：

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 readjustment 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.

引用

页码：90 / 99

页数：10