Journal
CHEMICAL PHYSICS LETTERS
Volume 490, Issue 1-3, Pages 24-28Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cplett.2010.03.022
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Funding
- CNPq (Conselho Nacional de Desenvolvimento Cientifico and Tecnologico)
- FAPESP (Fundacao de Amparo a Pesquisa do Estado de Sao Paulo)
- Lund University
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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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