期刊
MOLECULAR PHYSICS
卷 101, 期 1-2, 页码 175-188出版社
TAYLOR & FRANCIS LTD
DOI: 10.1080/00268970210158687
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This group's variational method for computing rovibrational energies using hyperspherical coordinates and harmonics has been applied to all H-3(+) states below 13 000 cm(-1) (J less than or equal to 10) for which accurate energies based on a submicrohartre accuracy potential energy surface have been obtained. A comparison with a recent comprehensive compilation of experimental data below 9 000 cm(-1) shows deviations of up to 1.2 cm(-1). First it is shown that these deviations exert a systematic influence on the vibrational band but depend to a much lesser extent on rotational excitation. Then the remaining discrepancies can be attributed to the neglect of nonadiabatic effects, for which a useful correction formula based on ab initio results is obtained. The scatter in individual bands can thus be reduced to similar to0.1 cm(-1) such that these corrected results are consistent with the accuracy of the potential energy surface itself.
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