Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 124, Issue 12, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.2178798
Keywords
-
Ask authors/readers for more resources
We study the electronic structure of the ground state of the manganese dimer using the state-averaged complete active space self-consistent field method, followed by second-order quasidegenerate perturbation theory. Overall potential energy curves are calculated for the (1)Sigma(+)(g), (11)Sigma(+)(u), and (11)Pi(u) states, which are candidates for the ground state. Of these states, the (1)Sigma(+)(g) state has the lowest energy and we therefore identify it as the ground state. We find values of 3.29 angstrom, 0.14 eV, and 53.46 cm(-1) for the bond length, dissociation energy, and vibrational frequency, in good agreement with the observed values of 3.4 angstrom, 0.1 eV, and 68.1 cm(-1) in rare-gas matrices. These values show that the manganese dimer is a van der Waals molecule with antiferromagnetic coupling. (c) 2006 American Institute of Physics.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available