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Semiempirical calculations of electronic spectra of Ru (II) and Ru (III) compounds in restricted active space CI approximation
Author(s) -
Sizova O. V.,
Baranovski V. I.,
Ivanova N. V.,
Panin A. I.
Publication year - 1997
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1997)63:4<853::aid-qua6>3.0.co;2-v
Subject(s) - chemistry , excited state , spectral line , electronic structure , excitation , space (punctuation) , computational chemistry , quantum chemical , quantum chemistry , work (physics) , complete active space , transition metal , atomic physics , molecule , quantum mechanics , physics , density functional theory , organic chemistry , basis set , catalysis , linguistics , philosophy , electrode , electrochemistry
Calculations of spectral characteristics of seven Ru(II) and Ru(III) complexes were performed. The excitation energies of the compounds studied in this work are in agreement with experimental data. Some regularities in the structure of excited states were demonstrated. Our results show that the use of the quantum chemical methods in which the reorganization and solvent effects are included explicitly can give reliable information concerning electronic structure and spectra of complex transition‐metal compounds. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 63: 853–860, 1997