期刊
JOURNAL OF CHEMICAL PHYSICS
卷 117, 期 24, 页码 11208-11215出版社
AMER INST PHYSICS
DOI: 10.1063/1.1522716
关键词
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We report calculations of the spin-orbit energy as a function of internuclear distance R within the b (3)Pi(u) state of K-2, and between the b (3)Pi(0u) and A (1)Sigma(u)(+) states, together with new spectroscopic data on the b state and previously unpublished data on the A state. Both the new data and previous data are fitted to Hamiltonian parameters using the discrete variable representation (DVR) method. The DVR matrix includes nonrelativistic Born-Oppenheimer potentials and spin-orbit interactions, which are scaled to match the known asymptotic limits and to best fit the experimental data. We report fitted Dunham coefficients that yield the A and b state potentials by means of the Rydberg-Klein-Rees method. These parameters thus take into account second-order spin-orbit perturbation shifts (from the vibrational levels of these two states) which are normally not considered in band-by-band fits to spectroscopic data. (C) 2002 American Institute of Physics.
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