Electronic structure and chemical bonding in W-2 molecule
(2010) In Chemical Physics Letters 490(1-3). p.24-28- Abstract
- The electronic structure of the lowest-lying electronic states of W-2 were investigated at the CASPT2 level. The ground state is a X-1 Sigma(+)(g) state, followed by the a(3)Delta(u), b(3)Sigma(+)(u) and A(1)Delta(u) electronic states. Seven low-lying Omega-states were computed: (1)0(g)(+), (2)3(u), (3)2(u), (4)1(u), (5)0(u)(-), (6)1(u), and (7)2(u), with the ground state corresponding to the (1)0(g)(+)(X-1 Sigma(+)(g)) state. Comparison with the other VIB transition metal group dimers indicates a common pattern of electronic structure and spectroscopic properties. (C) 2010 Elsevier B.V. All rights reserved.
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/1587131
- author
- Borin, Antonio Carlos ; Gobbo, Joao Paulo and Roos, Björn LU
- organization
- publishing date
- 2010
- type
- Contribution to journal
- publication status
- published
- subject
- in
- Chemical Physics Letters
- volume
- 490
- issue
- 1-3
- pages
- 24 - 28
- publisher
- Elsevier
- external identifiers
-
- wos:000276258500006
- scopus:77950299615
- ISSN
- 0009-2614
- DOI
- 10.1016/j.cplett.2010.03.022
- 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
- f11ad86a-d4eb-4969-95d5-17126c15b3b4 (old id 1587131)
- date added to LUP
- 2016-04-01 13:42:27
- date last changed
- 2023-01-04 00:18:43
@article{f11ad86a-d4eb-4969-95d5-17126c15b3b4, abstract = {{The electronic structure of the lowest-lying electronic states of W-2 were investigated at the CASPT2 level. The ground state is a X-1 Sigma(+)(g) state, followed by the a(3)Delta(u), b(3)Sigma(+)(u) and A(1)Delta(u) electronic states. Seven low-lying Omega-states were computed: (1)0(g)(+), (2)3(u), (3)2(u), (4)1(u), (5)0(u)(-), (6)1(u), and (7)2(u), with the ground state corresponding to the (1)0(g)(+)(X-1 Sigma(+)(g)) state. Comparison with the other VIB transition metal group dimers indicates a common pattern of electronic structure and spectroscopic properties. (C) 2010 Elsevier B.V. All rights reserved.}}, author = {{Borin, Antonio Carlos and Gobbo, Joao Paulo and Roos, Björn}}, issn = {{0009-2614}}, language = {{eng}}, number = {{1-3}}, pages = {{24--28}}, publisher = {{Elsevier}}, series = {{Chemical Physics Letters}}, title = {{Electronic structure and chemical bonding in W-2 molecule}}, url = {{http://dx.doi.org/10.1016/j.cplett.2010.03.022}}, doi = {{10.1016/j.cplett.2010.03.022}}, volume = {{490}}, year = {{2010}}, }