Bonding in the Oxo Ferrous Iron Species: A Complete Active-Space Self-Consistent-Field Theory Verification of the Molecular-Oxygen-Like Pattern Full article
Journal |
Journal of Chemical Physics
ISSN: 0021-9606 , E-ISSN: 1089-7690 |
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Output data | Year: 2002, Volume: 117, Number: 15, Pages: 7153-7161 Pages count : 9 DOI: 10.1063/1.1506913 | ||||||
Tags | Chemical bonds; Electron energy levels; Electronic structure; Ground state; Molecular orientation; Molecular structure; Oxygen; Perturbation techniques | ||||||
Authors |
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Affiliations |
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Funding (4)
1 | Russian Foundation for Basic Research | 00-15-97441 |
2 | United States Army Research Laboratory | DAAH04-95-2-0003/DAAH04-95-C-0008 |
3 | National Institutes of Health | G1 2RR13459-21 |
4 | National Science Foundation | 9805465 |
Abstract:
The bonding of atomic oxygen to ferrous iron was studied using the Fe(OH)2Fe(OH)2 system as a model of the ferrous iron center. All lowest triple, quintet, and septet states of OFe(OH)2OFe(OH)2 were studied at the complete active-space self-consistent-field theory level augmented by multireference second-order-perturbation theory. In addition the density functional theory with three-parameter exchange functional of Becke and correlation functional of Lee, Yang, and Parr has been applied to this system. The ground state has been found to have 5A15A1 symmetry. The electron configuration responsible for this state is similar to that of molecular oxygen: there are the doubly occupied σ and π shells and singly occupied π* orbitals. The only difference revealed in this study is the presence of nonbonding half-filled dδ orbitals.
Cite:
Zilberberg I.
, Gora R.W.
, Zhidomirov G.M.
, Leszczynski J.
Bonding in the Oxo Ferrous Iron Species: A Complete Active-Space Self-Consistent-Field Theory Verification of the Molecular-Oxygen-Like Pattern
Journal of Chemical Physics. 2002. V.117. N15. P.7153-7161. DOI: 10.1063/1.1506913 WOS Scopus РИНЦ
Bonding in the Oxo Ferrous Iron Species: A Complete Active-Space Self-Consistent-Field Theory Verification of the Molecular-Oxygen-Like Pattern
Journal of Chemical Physics. 2002. V.117. N15. P.7153-7161. DOI: 10.1063/1.1506913 WOS Scopus РИНЦ
Dates:
Submitted: | Feb 7, 2002 |
Accepted: | Jul 23, 2002 |
Published print: | Oct 15, 2002 |
Identifiers:
Web of science | WOS:000178317300031 |
Scopus | 2-s2.0-0037109590 |
Elibrary | 13391234 |
Chemical Abstracts | 2002:759169 |
Chemical Abstracts (print) | 138:159121 |
OpenAlex | W1970990098 |