ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
Potential energy curves, electronic wave functions, and electric dipole moments for the X 1Σ+, A 1Π, 2 1Σ+, 3 1Σ+, and 2 1Π states of CO have been computed using multiconfiguration self-consistent field and configuration interaction methods. The calculations have been carried out at 17 internuclear distances from 1.6 to 8.0 a0. The second and third 1Σ+ states are shown to have double-minimum potentials which correlate to the B 1Σ+ and C 1Σ+ Rydberg states at small internuclear distances. The outer wells of these potentials correspond to the recently observed D 1Σ+ state and to a new state, which we designate C' 1Σ+. The 2 1Π state, identified spectroscopically as E 1Π, dissociates adiabatically to ground state atoms and appears to be quasibound by a large hump with a maximum at (approximate)3.25 a0. Spectroscopic constants for all these states have been computed and are generally in excellent agreement with experimental data. The implications of this work for the interpretation of the experimentally observed predissociations, which dominate the photodestruction of CO, are discussed.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.453587
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