Bonding in the Oxo Ferrous Iron Species: A Complete Active-Space Self-Consistent-Field Theory Verification of the Molecular-Oxygen-Like Pattern | Sciact - CRIS-система Института катализа

Bonding in the Oxo Ferrous Iron Species: A Complete Active-Space Self-Consistent-Field Theory Verification of the Molecular-Oxygen-Like Pattern Научная публикация

Журнал

Journal of Chemical Physics
ISSN: 0021-9606 , E-ISSN: 1089-7690

Вых. Данные

Год: 2002, Том: 117, Номер: 15, Страницы: 7153-7161 Страниц : 9 DOI: 10.1063/1.1506913

Ключевые слова

Chemical bonds; Electron energy levels; Electronic structure; Ground state; Molecular orientation; Molecular structure; Oxygen; Perturbation techniques

Авторы

Zilberberg Igor ^1,2,3 , Gora Robert W. ^1,2,3 , Zhidomirov George M. ¹ , Leszczynski Jerzy ³

Организации

1	Boreskov Institute of Catalysis, Novosibirsk 630090, Russia
2	Institute of Physical and Theoretical Chemistry, Wrocław University of Technology, Wyb. Wyspianskiego 27, 50-370 Wrocław, Poland
3	Computational Center for Molecular Structure and Interactions, Jackson State University, Jackson, Mississippi 39217

Информация о финансировании (4)

1	United States Army Research Laboratory	DAAH04-95-2-0003/DAAH04-95-C-0008
2	Российский фонд фундаментальных исследований	00-15-97441
3	National Institutes of Health	G1 2RR13459-21
4	National Science Foundation	9805465

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.

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 CAPlusCA OpenAlex

Поступила в редакцию:	7 февр. 2002 г.
Принята к публикации:	23 июл. 2002 г.
Опубликована в печати:	15 окт. 2002 г.

Web of science:	WOS:000178317300031
Scopus:	2-s2.0-0037109590
РИНЦ:	13391234
Chemical Abstracts:	2002:759169
Chemical Abstracts (print):	138:159121
OpenAlex:	W1970990098

БД	Цитирований
Web of science	18
Scopus	18
РИНЦ	18
OpenAlex	20