SOLVATION DYNAMICS OF THE HYDRATED ELECTRON - A NONADIABATIC QUANTUM SIMULATION

被引：247

作者：

WEBSTER, FJ ^{[1
]}

SCHNITKER, J ^{[1
]}

FRIEDRICHS, MS ^{[1
]}

FRIESNER, RA ^{[1
]}

ROSSKY, PJ ^{[1
]}

机构：

[1] UNIV TEXAS,DEPT CHEM,AUSTIN,TX 78712

来源：

PHYSICAL REVIEW LETTERS | 1991年 / 66卷 / 24期

关键词：

D O I：

10.1103/PhysRevLett.66.3172

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

A new algorithm for the quantum dynamical simulation of a mixed classical-quantum system that rigorously includes nonadiabatic quantum transitions is applied to the problem of the solvation dynamics of an initially energetic excess electron in liquid water. Computed results reveal a major channel associated with the appearance of a relatively long-lived solvated excited state postulated earlier; this state is identified as a distorted form of the equilibrium first excited state. The transient spectra evaluated directly from the simulation compare well with experimental data.

引用

页码：3172 / 3175

页数：4

共 24 条

[1]

[Anonymous], 2001, INTERMOLECULAR FORCE, DOI DOI 10.1007/978-94-015-7658-1_21

[2] RELAXATION DYNAMICS FOLLOWING TRANSITION OF SOLVATED ELECTRONS [J].