Electronic structure and chemical bonding in the ground states of Tc-2 and Re-2
(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.
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/1441980
- author
- Borin, Antonio Carlos ; Gobbo, Joao Paulo and Roos, Björn LU
- organization
- publishing date
- 2009
- 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
- 2023-03-01 00:21:36
@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}}, keywords = {{transition metal bonding; transition metal diatoms; ground state; CASPT2}}, 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}}, }