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On the determination of radial coupling matrix elements for non-adiabatic transitions

โœ Scribed by Cooper, I L


Book ID
120432211
Publisher
Institute of Physics
Year
1991
Tongue
English
Weight
407 KB
Volume
24
Category
Article
ISSN
0953-4075

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On the evaluation of non-adiabatic coupl
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The implementation of a recently proposed technique for evaluating matrix elements of the form <~I,j(r; R)I 0~I,l(r; R)/ ORa} r using analytic gradient techniques is described. The ~VK(r; R) are developed from state-averaged multiconfiguration self-consistent-field/configuration interaction (CI) wav