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Electronic structure and chemical bonding in W-2 molecule

Borin, Antonio Carlos ; Gobbo, Joao Paulo and Roos, Björn LU (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.
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author
; and
organization
publishing date
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}},
}