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https://elib.bsu.by/handle/123456789/234360| Title: | Determination of the optimal energy denominator shift parameter of KRb electronic states in quantum chemical computations using perturbation theory |
| Authors: | Shundalau, M. B. Minko, A. A. |
| Keywords: | ЭБ БГУ::ЕСТЕСТВЕННЫЕ И ТОЧНЫЕ НАУКИ::Физика |
| Issue Date: | 2016 |
| Publisher: | Springer Science+Business Media New York |
| Citation: | Journal of Applied Spectroscopy, Vol. 82, No. 6, January, 2016 (Russian Original Vol. 82, No. 6, November–December, 2015). - p. 901-904 |
| Abstract: | The infl uence of the energy denominator shift (EDS) parameter and the quantitative and qualitative compositions of electronic states included in CASSCF(2,14)/XMCQDPT2 ab initio calculations of the ground state equilibrium internuclear distance and dissociation energy of polar KRb was determined. |
| URI: | http://elib.bsu.by/handle/123456789/234360 |
| ISSN: | 0021-9037 |
| DOI: | 10.1007/s10812-016-0201-9 |
| Appears in Collections: | Кафедра физической оптики и прикладной информатики (статьи) |
Files in This Item:
| File | Description | Size | Format | |
|---|---|---|---|---|
| 2016-JAS KRb.pdf | 239,21 kB | Adobe PDF | View/Open |
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