Ab initio prediction of the vibrational-rotational energy levels of hydrogen peroxide and its isotopomers

被引:76
|
作者
Koput, J [1 ]
Carter, S
Handy, NC
机构
[1] Adam Mickiewicz Univ Poznan, Dept Chem, PL-60780 Poznan, Poland
[2] Univ Reading, Dept Chem, Reading RG6 2AD, Berks, England
[3] Univ Cambridge, Dept Chem, Cambridge CB2 1EW, England
来源
JOURNAL OF CHEMICAL PHYSICS | 2001年 / 115卷 / 18期
关键词
D O I
10.1063/1.1410976
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
The vibrational-rotational energy levels of the hydrogen peroxide isotopomers H2O2, D2O2, HOOD, and (H2O2)-O-18 have been predicted by the variational method using a high-quality ab initio six-dimensional potential energy surface. The calculated energy levels are found to be in good agreement with available experimental data. The predicted spectroscopic constants for various isotopomers can be useful in a future analysis of the rotational-torsional spectra and experimental determination of the equilibrium structure of hydrogen peroxide. (C) 2001 American Institute of Physics.
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页码:8345 / 8350
页数:6
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