A TIME-DEPENDENT STUDY OF THE FLUORESCENCE-SPECTRUM OF AMMONIA

被引:27
作者
TANG, SL [1 ]
ABRAMSON, EH [1 ]
IMRE, DG [1 ]
机构
[1] UNIV WASHINGTON,DEPT CHEM,SEATTLE,WA 98195
关键词
D O I
10.1021/j100166a015
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 the first A approximately - X approximately emission spectrum for upsilon' = 0 in ammonia. We use time-dependent quantum mechanical calculations of the emission spectrum of NH3 from upsilon' = 0 of the A approximately state as a tool to investigate the minimum of the A approximately state potential energy surface. We use the emission spectrum as a test of the A approximately state surface that we generated in an earlier study of the absorption spectrum. Comparison of the experimental emission spectrum with that calculated by using our modified A approximately state shows that the equilibrium bond length for the A approximately state is almost-equal-to 1.08 angstrom. We also show that various layers of resolution of the emission spectrum tell us about different regions on the ground-state potential energy surface.
引用
收藏
页码:4969 / 4976
页数:8
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