SEMIEMPIRICAL CALCULATIONS OF THE ELECTRONICALLY EXCITED-STATES OF ORGANOMETALLIC COMPOUNDS - SELECTION OF CONFIGURATION-INTERACTION BASIS-SETS

Authors
SIZOVA OV PANIN AI BARANOVSKII VI IVANOVA NV
Citation
Ov. Sizova et al., SEMIEMPIRICAL CALCULATIONS OF THE ELECTRONICALLY EXCITED-STATES OF ORGANOMETALLIC COMPOUNDS - SELECTION OF CONFIGURATION-INTERACTION BASIS-SETS, Journal of structural chemistry, 37(2), 1996, pp. 181-191
Citations number
26
Categorie Soggetti
Chemistry Inorganic & Nuclear","Chemistry Physical
Journal title
Journal of structural chemistry → ACNP
ISSN journal
00224766
Volume
37
Issue
2
Year of publication
1996
Pages
181 - 191
Database
ISI
SICI code
0022-4766(1996)37:2<181:SCOTEE>2.0.ZU;2-H
Abstract
Semiempirical INDO-EIS+RCIP calculations of the electronic structures of the ground and excited states of the pyrazine (pz) molecule and [Ru (NH3)(5)pz](q) (q = +1, +2, +3) complexes were performed to analyze th e dependence of the calculation results on the active MO space and con figuration basis set.Recommendations for the construction of the {Phi( k)} basis sets and formation of the {rho(i)} sets are given.