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The box model as a basis for an ab initio procedure

โœ Scribed by Ernst-Albrecht Reinsch

Book ID
104792350
Publisher
Springer
Year
1972
Tongue
English
Weight
180 KB
Volume
26
Category
Article
ISSN
1432-2234

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๐Ÿ“œ SIMILAR VOLUMES

A model for the ab initio calculation of
A model for the ab initio calculation of some solvent effects
โœ Jane Hylton; Ralph E. Christoffersen; George G. Hall ๐Ÿ“‚ Article ๐Ÿ“… 1974 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 372 KB

interactions is presented, in which a ctassica1 mode1 due to Kirkwood is used to derive an expression for the potentisf affecting a molecule due to a solvent. From this the quantum rne~h~n~c~ h~m~itoni~n for the mofecule in the presence of the solvent can be deduced, and a variation& minimizatian of

A model for the ab initio calculation of
A model for the ab initio calculation of some solvent effects
โœ Jane Hylton; Ralph E. Christoffersen; George G. Hall ๐Ÿ“‚ Article ๐Ÿ“… 1974 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 324 KB

A theory of solvent-solute interactions is presented. in which a classical model due to Kirkwood is used to derive ;u) expression for the potential affecting a molecule due to a solvent. From this the quantum mechanical hamiltonian for the molecule in the presence of the solvent can be deduced, and