Semiempirical NDDO/MC Calculations of the Excited States of the Chromate Ion
Full article
| Общее |
Language:
Английский,
Genre:
Full article,
Status:
Published,
Source type:
Translated
|
| Journal |
Journal of Structural Chemistry
ISSN: 0022-4766
, E-ISSN: 1573-8779
|
| Output data |
Year: 1999,
Volume: 40,
Number: 2,
Pages: 187-191
Pages count
: 4
DOI:
10.1007/BF02903645
|
| Authors |
Zilberberg I.L.
1
,
Zhidomirov G.M.
1
|
| Affiliations |
| 1 |
Boreskov Institute of Catalysis SB RAS
|
|
Funding (2)
|
1
|
Russian Foundation for Basic Research
|
96-15-97571
|
|
2
|
Russian Foundation for Basic Research
|
97-03-33646
|
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.