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Non-adiabatic effects in the generator coordinate theory of molecular spectra

✍ Scribed by L. Lathouwers; P. van Leuven

Publisher
Elsevier Science
Year
1979
Tongue
English
Weight
276 KB
Volume
67
Category
Article
ISSN
0009-2614

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✦ Synopsis

The generator coordinate trial function is written as the adiabatic, product-type state plus a non-adiabatic contribution. Equating the resulting energy shift with the magnitude of non-adiabatic corrections gives an estimate of the width of nuclear basis states. A test calculation for a molecule-like system of coupled oscillators is made.

πŸ“œ SIMILAR VOLUMES

On the theory of non-adiabatic effects i
On the theory of non-adiabatic effects in molecules
✍ E. Deumens; L. Lathouwers; P. Van Leuven πŸ“‚ Article πŸ“… 1984 πŸ› Elsevier Science 🌐 English βš– 354 KB

It is shown that the generator coordinate approximation introduces non-adiabatic effects of the correct sign (ener,g lowerinrz) and size (Born-Oppenheimer analysis)\_ The theoretical expression applied to diatomic molecules qualitatively explains the observed trends of non-adiabatic energy correctio

The effects of pseudomagnetic fields in
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Pseudomagnetic fields appear in the Born᎐Oppenheimer method for molecules when conical intersections or electronic angular momenta are taken into account. These fields are not real magnetic fields but they have the same mathematical properties and can lead to real observable effects in the dynamics