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Title: Electric field effects on the ionic-neutral curve crossing of alkali halide molecules
Author: Sousa Romero, Carmen
Domínguez-Ariza, David
Graaf, Cohen de
Illas i Riera, Francesc
Keywords: Camps elèctrics
Compostos inorgànics
Pertorbació (Dinàmica quàntica)
Electric fields
Inorganic compounds
Perturbation (Quantum dynamics)
Issue Date: 2000
Publisher: American Institute of Physics
Abstract: The weakly avoided crossing between the two lowest 1Σ+ electronic states of a series of alkali halide molecules has been studied by means of the recently reported multistate complete active space second-order perturbation theory, MS-CASPT2, method. For a large enough basis set and a complete active space self-consistent field that includes part of the radial and angular correlation of the outermost halide electrons, the calculated crossing distance is in very good agreement with that predicted from the Rittner empirical potential. The study of the relevant parameters corresponding to the crossing region on these molecules has been extended to include the effect of a uniform electric field and a generalization of the empirical Rittner formula that includes the electric field effects is presented. The predictions made by the MS-CASPT2 method are also in agreement with those derived from the generalized Rittner potential. Finally, the possible implications of the present work on electron transfer processes at metal electrodes are discussed.
Note: Reproducció del document publicat a:
It is part of: Journal of Chemical Physics, 2000, vol. 113, p. 9940-9947
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ISSN: 0021-9606
Appears in Collections:Articles publicats en revistes (Ciència dels Materials i Química Física)

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