Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
96 (1992), S. 3503-3509
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
Diagonal as well as off-diagonal spin–orbit matrix elements were calculated for the ground state and a large number of excited states of CuO. They are based on previously calculated CI wave functions and energies. The spin–orbit splitting of the ground state X 2Π is analyzed in detail. The excitation energies for a large number of excited states are predicted, for Ω quantum numbers 1/2, 3/2, 5/2, and 7/2. They are compared with experimentally observed states. The results suggest a new designation of the "δ 2Σ− '' state as 4Π contaminated by spin–orbit effects. Also "k 4Σ− '' is most likely the Ω=1/2 component of 2 4Π.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.461904
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