Semiempirical NDDO/MC Calculations of the Excited States of the Chromate Ion Full article
| Journal |
Journal of Structural Chemistry
ISSN: 0022-4766 , E-ISSN: 1573-8779 |
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| Output data | Year: 1999, Volume: 40, Number: 2, Pages: 187-191 Pages count : 4 DOI: 10.1007/BF02903645 | ||
| Tags | Excited State; Transition Metal Complex; Configuration Interaction; Vertical Transition; INDO Method | ||
| Authors |
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| Affiliations |
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Funding (2)
| 1 | Russian Foundation for Basic Research | 96-15-97571 |
| 2 | Russian Foundation for Basic Research | 97-03-33646 |
Abstract:
A new semiempirical method of calculating the excited states of transition metal complexes is developed. This technique uses the configuration interaction and semiempirical NDDO/MC methods to obtain the ground state of a set of Slater type valence spd-orbitals chosen from the optical spectra of transition metals together with the corresponding core integrals. The method is tested in calculations of the electronically excited states of the chromate ion. Good agreement with the experimental energies of vertical transitions and the results of ab initio calculations is achieved.
Cite:
Zilberberg I.L.
, Zhidomirov G.M.
Semiempirical NDDO/MC Calculations of the Excited States of the Chromate Ion
Journal of Structural Chemistry. 1999. V.40. N2. P.187-191. DOI: 10.1007/BF02903645 WOS Scopus РИНЦ ANCAN OpenAlex
Semiempirical NDDO/MC Calculations of the Excited States of the Chromate Ion
Journal of Structural Chemistry. 1999. V.40. N2. P.187-191. DOI: 10.1007/BF02903645 WOS Scopus РИНЦ ANCAN OpenAlex
Original:
Зильберберг И.Л.
, Жидомиров Г.М.
Расчет возбужденных состояний хромат-иона полуэмпирическим методом NDDO/MC
Журнал структурной химии. 1999. Т.40. №2. С.228-233. РИНЦ
Расчет возбужденных состояний хромат-иона полуэмпирическим методом NDDO/MC
Журнал структурной химии. 1999. Т.40. №2. С.228-233. РИНЦ
Dates:
| Submitted: | Jan 13, 1998 |
| Published print: | Mar 1, 1999 |
Identifiers:
| Web of science: | WOS:000083418100002 |
| Scopus: | 2-s2.0-0033431948 |
| Elibrary: | 31838403 |
| Chemical Abstracts: | 1999:719546 |
| Chemical Abstracts (print): | 132:7100 |
| OpenAlex: | W1964305286 |