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The influence of electronic structure on force-constants and phonon-renormalization

✍ Scribed by C. Falter; W. Ludwig; M. Selmke; W. Zierau

Publisher
Elsevier Science
Year
1982
Tongue
English
Weight
447 KB
Volume
44
Category
Article
ISSN
0038-1098

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πŸ“œ SIMILAR VOLUMES

Influence of dispersion forces on the el
Influence of dispersion forces on the electronic structure of a solvated molecule
✍ Daniel Rinaldi; Benedito J. Costa Cabral; Jean-Louis Rivail πŸ“‚ Article πŸ“… 1986 πŸ› Elsevier Science 🌐 English βš– 405 KB

## Equations giving the dispersion contribution to the free energy of salvation of a molecule in a dielectric continuum are used to establish the SCF equations of the solvated molecule. The electronic structure obtained by mmimizing the overall energy (molecular+ solvation) differs slightly from t