Ab initio calculations of the electronic states of KRb

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We have performed large-scale configuration interaction calculations for the electronic states of KRb dissociating into 4s + 5s, 4s + 5p, 4p + 5s, 4s + 4d, 3s + 6s, 5s + 5s, 3d + 5s, 5s + 6p and 5s + 5d using the averaged relativistic effective core potentials. The core-valence correlation effect has been included through the use of the core-polarization potential. The core-core repulsion has been explicitly included by using small-core potential. Comparison with previous calculations without this term shows significant changes of the spectroscopic constants. The spin-orbit effect has been calculated by employing relativistic effective core potentials with spin-orbit operators. The most important changes caused by the spin-orbit interaction is the transformation of the 1 (3)Pi and 2(1)Sigma(+) states into five states characterized by the Ohm quantum number. The 1 (1)Pi state appears to be significantly perturbed by the 2(3)Sigma(+) state through the spin-orbit coupling. The electric dipole moments and transition dipole moments for the excited states are also computed. (C) 2000 Published by Elsevier Science B.V. All rights reserved.
Publisher
ELSEVIER SCIENCE BV
Issue Date
2000-07
Language
English
Article Type
Article
Keywords

LASER-INDUCED FLUORESCENCE; RESONANCE POLARIZATION SPECTROSCOPY; EFFECTIVE CORE POTENTIALS; COLD MOLECULAR-BEAM; PSEUDOPOTENTIAL CALCULATIONS; TWIN STATES; ALKALI; RBCS; TRANSITION; ATOMS

Citation

CHEMICAL PHYSICS, v.257, no.2-3, pp.135 - 145

ISSN
0301-0104
URI
http://hdl.handle.net/10203/75174
Appears in Collection
CH-Journal Papers(저널논문)
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