| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5415086 | Journal of Molecular Spectroscopy | 2011 | 8 Pages |
Abstract
⺠Effect on the PECs by the core-valence correlation and relativistic corrections is considered. ⺠The PECs obtained by the MRCI and MRCI+Q are extrapolated to the CBS limit. ⺠The extrapolation obviously improves the spectroscopic parameter quality. ⺠The spectroscopic parameters extrapolated to the CBS limit achieve much high accuracy. ⺠The effect on the spectroscopic parameters by the nonadiabatic correction is very small.
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Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
D.H. Shi, H. Liu, J.F. Sun, Z.L. Zhu, Y.F. Liu,