CALCULATED RAMAN OVERTONE INTENSITIES FOR H-2 AND D2

被引:20
作者
BISHOP, DM
PIPIN, J
机构
[1] Department of Chemistry, University of Ottawa, Ottawa
关键词
D O I
10.1063/1.460446
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
Dynamic dipole polarizabilities pertinent to the Raman intensities of the fundamental and first two overtones of H-2 and D2 have been calculated. To do this an energy-shifted sum-over-states formula has been used in conjunction with accurate electron-correlated wave functions. The results for the relevant polarizability ratios agree, in the static limit, with a previous calculation. The dynamic values are in fair agreement with the recent experimental ones for H-2 but there is a strong disagreement with a previous experimental determination for D2.
引用
收藏
页码:6073 / 6080
页数:8
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