Ab initio determination of the roto-torsional energy levels of hydrogen peroxide.
作者： M.L. Senent , S. Fernández-Herrera , Y.G. Smeyers
DOI: 10.1016/S1386-1425(99)00267-X
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摘要: Abstract In the present paper, roto-torsional energy levels of hydrogen peroxide are determined from ab initio calculations performed at MP4(SDQ)/AUG-cc-pVTZ//MP4(SDQ)/cc-pVTZ level. The rotational corresponding to torsional states n =0 and 1 variationally up J =20. flexible model used considers roto-vibrational interactions. Symmetry conditions included for classifying reducing cost diagonalization. Products contracted basis functions top symmetric solutions employed as functions. calculated in a very good agreement with experimental data. addition, K-doubling has been obtained fitted equations determining centrifugal distortion constants. expectation values constants lowest compared arising fit.
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