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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.
Please use this url to cite or link to this publication:
author
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
id
f11ad86a-d4eb-4969-95d5-17126c15b3b4 (old id 1587131)
date added to LUP
2010-04-27 09:45:37
date last changed
2018-05-29 11:25:48
@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},
  volume       = {490},
  year         = {2010},
}