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Potential energy surfaces and vibrational spectra for isotopomers of N2O

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Abstract

Potential energy surfaces and vibrational spectra for the four isotopomers (l5N14N16O,l4NI5N16O,15N2 16O and15N2 18O) of N2O have been investigated with the vibrational self-consistent field-configuration interaction method. It is shown that the isotopomers with the same end atom have similar values of the potential parameters, and that substitution with different end atoms can affect the potential obviously. The calculated vibrational levels are in good agreement with the observed values by the optimization of several potential parameters (f 1 (1),f 13 (0),f 3 (1) which are sensitive to isotopic substitutions.

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Authors and Affiliations

  1. Department of Chemistry, Sichuan University, 610064, Chengdu, China

    Hui Xian, Daiqian Xie & Guosen Yan

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  1. Hui Xian
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  2. Daiqian Xie
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  3. Guosen Yan
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Project supported by the National Natural Science Foundation of China (Grant No. 29673029).

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Xian, H., Xie, D. & Yan, G. Potential energy surfaces and vibrational spectra for isotopomers of N2O. Sc. China Ser. B-Chem. 41, 320–324 (1998). https://doi.org/10.1007/BF02879714

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  • DOI: https://doi.org/10.1007/BF02879714

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