Περίληψη:
We have investigated the electronic structure of 14 states of the
experimentally unknown diatomic molecule chromium carbide, CrC, using
standard multireference configuration interaction methods and high
quality basis sets. We report potential curves, binding energies, and a
number of spectroscopic parameters. The ground state of CrC, X
(3)Sigma(-), displays triple-bond character with a binding energy of
D-e=89 kcal/mol and an internuclear separation of r(e)= 1.63 angstrom.
The first excited state (1 (5)Sigma(-)) lies 9.2 kcal/ mol higher. All
the states studied are fairly ionic, featuring an electron transfer of
0.3-0.5e(-) from the metal atom to the carbon atom. (c) 2005 American
Institute of Physics.
Συγγραφείς:
Kalemos, A
Dunning, TH
Mavridis, A
