A theoretical study of the spin-forbidden reaction Fe(CO)(4) + CO -> Fe(CO)(5)
(2006) In Molecular Physics 104(5-7). p.1123-1131- Abstract
- The spin-forbidden reaction of Fe(CO)(4)+CO -> Fe(CO)(5) has been investigated with multiconfigurational quantum chemical methods (CASSCF/CASPT2). The structure of the minimum energy crossing point ( MECP) between the singlet and triplet energy surfaces as well as the equilibrium structures of Fe(CO)(5) ( a singlet state) and Fe(CO)(4) ( a triplet state) has been determined. The partition rational function (RF) method has been used for the geometry optimization together with approximate numerical gradient vectors and Hessian matrices. The Fe-CO bond angles of the MECP are between those of the equilibrium structures of the ground states of Fe(CO)(5) and Fe(CO)(4), while a considerable extension of the Fe-CO bonds have been shown to occur... (More)
- The spin-forbidden reaction of Fe(CO)(4)+CO -> Fe(CO)(5) has been investigated with multiconfigurational quantum chemical methods (CASSCF/CASPT2). The structure of the minimum energy crossing point ( MECP) between the singlet and triplet energy surfaces as well as the equilibrium structures of Fe(CO)(5) ( a singlet state) and Fe(CO)(4) ( a triplet state) has been determined. The partition rational function (RF) method has been used for the geometry optimization together with approximate numerical gradient vectors and Hessian matrices. The Fe-CO bond angles of the MECP are between those of the equilibrium structures of the ground states of Fe(CO)(5) and Fe(CO)(4), while a considerable extension of the Fe-CO bonds have been shown to occur at the MECP when transferring from the triplet ( reactant) PES to the singlet ( product) PES. It has also been shown that the MECP prefers to have a Cs symmetry structure with the incoming CO tilted rather than a C-2v structure with Fe and the incoming CO on a straight line. (Less)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/411137
- author
- Tsuchiya, Takashi LU and Roos, Björn LU
- organization
- publishing date
- 2006
- type
- Contribution to journal
- publication status
- published
- subject
- in
- Molecular Physics
- volume
- 104
- issue
- 5-7
- pages
- 1123 - 1131
- publisher
- Taylor & Francis
- external identifiers
-
- wos:000236853100042
- scopus:33645767161
- ISSN
- 1362-3028
- DOI
- 10.1080/00268970500417135
- language
- English
- LU publication?
- yes
- additional info
- The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039)
- id
- 53dc67d3-5819-4ee3-bbc8-74fd26fa61c3 (old id 411137)
- date added to LUP
- 2016-04-01 12:30:46
- date last changed
- 2023-01-03 17:38:28
@article{53dc67d3-5819-4ee3-bbc8-74fd26fa61c3,
abstract = {{The spin-forbidden reaction of Fe(CO)(4)+CO -> Fe(CO)(5) has been investigated with multiconfigurational quantum chemical methods (CASSCF/CASPT2). The structure of the minimum energy crossing point ( MECP) between the singlet and triplet energy surfaces as well as the equilibrium structures of Fe(CO)(5) ( a singlet state) and Fe(CO)(4) ( a triplet state) has been determined. The partition rational function (RF) method has been used for the geometry optimization together with approximate numerical gradient vectors and Hessian matrices. The Fe-CO bond angles of the MECP are between those of the equilibrium structures of the ground states of Fe(CO)(5) and Fe(CO)(4), while a considerable extension of the Fe-CO bonds have been shown to occur at the MECP when transferring from the triplet ( reactant) PES to the singlet ( product) PES. It has also been shown that the MECP prefers to have a Cs symmetry structure with the incoming CO tilted rather than a C-2v structure with Fe and the incoming CO on a straight line.}},
author = {{Tsuchiya, Takashi and Roos, Björn}},
issn = {{1362-3028}},
language = {{eng}},
number = {{5-7}},
pages = {{1123--1131}},
publisher = {{Taylor & Francis}},
series = {{Molecular Physics}},
title = {{A theoretical study of the spin-forbidden reaction Fe(CO)(4) + CO -> Fe(CO)(5)}},
url = {{http://dx.doi.org/10.1080/00268970500417135}},
doi = {{10.1080/00268970500417135}},
volume = {{104}},
year = {{2006}},
}