The spin density and the optical spectrum of CoCl2-4
- 10 August 1986
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 58 (5) , 965-975
- https://doi.org/10.1080/00268978600101711
Abstract
The CoCl2- 4 ion has been studied using ab initio methods at various levels of approximation (RHF, UHF, CI and MC SCF). The calculations have been performed both with and without the Madelung field from crystalline surroundings. One of the main purposes has been to investigate the spin density, and determine its dependence on both correlation and external fields. The spin density is found to be fairly dependent on correlation but rather independent of the surrounding crystal. The lower excited quartet states have been calculated using CI expansions based upon ground state RHF and MC SCF wavefunctions. The experimental spectrum is very well reproduced on the MC SCF/CI level, both with and without the Madelung field.Keywords
This publication has 14 references indexed in Scilit:
- Spin density in the CoCl42− ionChemical Physics Letters, 1980
- A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approachChemical Physics, 1980
- Neutron diffraction structure of Cs3CoCl5 at 4.2 KActa Crystallographica Section B: Structural Science, Crystal Engineering and Materials, 1980
- Spin density and bonding in the CoCl4 2? ion in Cs3CoCl5. Part 1. Magnetic structure factors from polarised neutron diffractionJ. Chem. Soc., Dalton Trans., 1980
- An ab initio calculation of the bonding, excited states, and g value of tetrachlorocobaltate(II), (CoCl4)2-Journal of the American Chemical Society, 1976
- Derivation and testing of a molecular orbital description of ligand field spectraPhilosophical Transactions of the Royal Society of London. Series A, Mathematical and Physical Sciences, 1974
- Hydrogen bond studiesTheoretical Chemistry Accounts, 1973
- Analysis of the Paramagnetic Resonance and Optical Spectra of d3,7 Ions in Tetragonal Crystal Fields. I. Orbitally Nondegenerate Ground StatesThe Journal of Chemical Physics, 1968
- Crystal-Field Spectra of d3,7 Ions. I. Electronic Absorption Spectrum of CoCl4= in Three Crystalline EnvironmentsThe Journal of Chemical Physics, 1963
- The Electronic Structures of Tetrahedral Cobalt(II) ComplexesJournal of the American Chemical Society, 1961