Vibrational spectroscopy of HOD in liquid D2O.: I.: Vibrational energy relaxation

被引:146
作者
Lawrence, CP [1 ]
Skinner, JL
机构
[1] Univ Wisconsin, Inst Theoret Chem, Madison, WI 53706 USA
[2] Univ Wisconsin, Dept Chem, Madison, WI 53706 USA
关键词
D O I
10.1063/1.1502248
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
We present calculations of the vibrational lifetimes for the three fundamentals of HOD in liquid D2O. The calculations build on the work of Oxtoby and of Rey and Hynes, but also introduce some new ideas, the most important of which is a self-consistent renormalization scheme for determining the system and bath Hamiltonians for a given vibrational state of the HOD molecule. Our result for T-1 for the OH stretch fundamental is 2.7 ps, which is about a factor of 3 larger than the experimental number. We suggest that including solvent vibrations may bring theory in closer agreement with experiment. (C) 2002 American Institute of Physics.
引用
收藏
页码:5827 / 5838
页数:12
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