Electronic structure and chemical bonding in W 2 molecule
Abstract
The electronic structure of the lowest-lying electronic states of W 2 were investigated at the CASPT2 level. The ground state is a X1Σg+ state, followed by the a3Δu, b3Σu+ and AΔu electronic states. Seven low-lying Ω-states were computed: (1)0g+, (2)3u, (3)2u, (4)1u, (5)0u-, (6)1u, and (7)2u, with the ground state corresponding to the (1)0g+(X1Σg+) state. Comparison with the other VIB transition metal group dimers indicates a common pattern of electronic structure and spectroscopic properties.
- Publication:
-
Chemical Physics Letters
- Pub Date:
- April 2010
- DOI:
- 10.1016/j.cplett.2010.03.022
- Bibcode:
- 2010CPL...490...24B
