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Electronic structure and chemical bonding in the ground states of Tc-2 and Re-2

Borin, Antonio Carlos ; Gobbo, Joao Paulo and Roos, Björn LU (2009) In Molecular Physics 107(8-12). p.1035-1040
Abstract
Multiconfiguration second-order perturbation theory, including relativistic effects and spin-orbit coupling, has been employed to investigate the nature of the chemical bonding in the ground state of Tc-2 and Re-2. The Tc-2 ground state is found to be a 0(g)(+) state, with an effective bond order (EBO) of 4.4, and a dissociation energy of 3.25 eV. The Re-2 ground state is a 1(g) state, with EBO = 4.3. Almost degenerate to it, is a 0(g)(+) state (T-e = 77 cm(-1)), with EBO = 4.1. Experimental evidence also indicates that the ground state is of 1(g) nature. The dissociation energy is computed to be 5.0 eV in agreement with an experimental estimate of 4 +/- 1 eV.
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author
; and
organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
transition metal bonding, transition metal diatoms, ground state, CASPT2
in
Molecular Physics
volume
107
issue
8-12
pages
1035 - 1040
publisher
Taylor & Francis
external identifiers
  • wos:000266972800032
  • scopus:68249162219
ISSN
1362-3028
DOI
10.1080/00268970802712555
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
456ff025-1e73-49cb-bc09-f2c268362cb2 (old id 1441980)
date added to LUP
2016-04-01 11:34:26
date last changed
2021-05-25 02:06:51
@article{456ff025-1e73-49cb-bc09-f2c268362cb2,
  abstract     = {Multiconfiguration second-order perturbation theory, including relativistic effects and spin-orbit coupling, has been employed to investigate the nature of the chemical bonding in the ground state of Tc-2 and Re-2. The Tc-2 ground state is found to be a 0(g)(+) state, with an effective bond order (EBO) of 4.4, and a dissociation energy of 3.25 eV. The Re-2 ground state is a 1(g) state, with EBO = 4.3. Almost degenerate to it, is a 0(g)(+) state (T-e = 77 cm(-1)), with EBO = 4.1. Experimental evidence also indicates that the ground state is of 1(g) nature. The dissociation energy is computed to be 5.0 eV in agreement with an experimental estimate of 4 +/- 1 eV.},
  author       = {Borin, Antonio Carlos and Gobbo, Joao Paulo and Roos, Björn},
  issn         = {1362-3028},
  language     = {eng},
  number       = {8-12},
  pages        = {1035--1040},
  publisher    = {Taylor & Francis},
  series       = {Molecular Physics},
  title        = {Electronic structure and chemical bonding in the ground states of Tc-2 and Re-2},
  url          = {http://dx.doi.org/10.1080/00268970802712555},
  doi          = {10.1080/00268970802712555},
  volume       = {107},
  year         = {2009},
}