Skip to main content

Lund University Publications

LUND UNIVERSITY LIBRARIES

A theoretical study of the spin-forbidden reaction Fe(CO)(4) + CO -> Fe(CO)(5)

Tsuchiya, Takashi LU and Roos, Björn LU (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:
author
and
organization
publishing date
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
2021-02-17 05:51:21
@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},
}