Abstract: A simple technique of scaling two-electron integrals in ab initio calculations of the electronically excited states of transition metal complexes is proposed. This technique uses the fact that one-center two-electron integrals depend linearly on the scaling factor when Slater type functions are subjected to scaling transformation. This leads to a linear dependence of the d—d transition energy on the “scale” of Coulomb interaction, which allows one to affect the calculation result by varying the Slater exponential. To test the technique, ab initio configuration interaction and full active space calculations of the low excited states of the CrF 6 3- , MnF 6 2- , and VF 6 3- complexes are performed. For transition elements, a basis of Slater type effective functions chosen from the optical spectra of the atoms and ions of transition elements is used. It is shown that in the STO-6G basis with effective exponentials, experimental transitions are reproduced with an accuracy of about 2000 cm-1 even with the use of small active space determined by the orbitals localized on the central atom of the complex.

Cite: Zilberberg I.L. , Milov M.A. , Zhidomirov G.M.
Scaling the Coulomb Interaction in Calculations of Electron Spectra of Transition Metal Complexes
Journal of Structural Chemistry. 1999. V.40. N1. P.1-9. DOI: 10.1007/BF02700770 WOS Scopus РИНЦ РИНЦ ANCAN OpenAlex

Original: Зильберберг И.Л. , Милов М.А. , Жидомиров Г.М.
Масштабирование кулоновского взаимодействия в расчетах электронных спектров комплексов переходных металлов
Журнал структурной химии. 1999. Т.40. №1. С.3-12. РИНЦ

Dates:

Submitted:	Dec 26, 1997
Published print:	Jan 1, 1999

Identifiers:

Web of science:	WOS:000082146300001
Scopus:	2-s2.0-0033450067
Elibrary:	29804746 | 43190128
Chemical Abstracts:	1999:547515
Chemical Abstracts (print):	131:234862
OpenAlex:	W1964849474

Citing: Пока нет цитирований

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