Ab initiomolecular orbital calculations of transition metal complexes
- 1 January 1971
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 22 (6), 1025-1034
- https://doi.org/10.1080/00268977100103341
Abstract
All electron ab initio SCF-MO calculations in a better-than-minimal basis of the electronic structure of Ni(CO)4 and Cr(CO)6 are reported. The results are compared with the measured ionization potentials, force constants and dissociation energies of these molecules, and with the electronic structures calculated by a number of semi-empirical schemes.Keywords
This publication has 12 references indexed in Scilit:
- A Discussion on photoelectron spectroscopy - Molecular photoelectron spectroscopyPhilosophical Transactions of the Royal Society of London. Series A, Mathematical and Physical Sciences, 1970
- Approximate Molecular Orbital Calculations for the Transition-Metal Carbonyls, Ni(CO)4, Co(CO)4−, Fe(CO)4=, Fe(CO)5, and Cr(CO)6The Journal of Chemical Physics, 1970
- Photoionization studies of metal carbonyls. I. Ionization potentials and the bonding in Group VI metal hexacarbonyls and in mononuclear carbonyls and nitrosyl carbonyls of iron, cobalt, and nickelInorganic Chemistry, 1969
- Small Gaussian Expansions of Atomic OrbitalsThe Journal of Chemical Physics, 1969
- A semiempirical molecular orbital model for Cr(CO)6, Fe(CO)5, and Ni(CO)4Journal of the American Chemical Society, 1968
- Atomic electron populations by molecular orbital theorySymposia of the Faraday Society, 1968
- The Off-Diagonal Matrix Element in Molecular Orbital Calculations for Metal ComplexesJournal of the American Chemical Society, 1967
- Atomic Screening Constants from SCF FunctionsThe Journal of Chemical Physics, 1963
- Approximate Radial Functions for First-Row Transition-Metal Atoms and Ions. I. Inner-Shell, 3d and 4s Atomic OrbitalsThe Journal of Chemical Physics, 1962
- A π electron interaction potential function for Ni(CO)4 and related moleculesJournal of Molecular Spectroscopy, 1961