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A model for the ab initio calculation of some solvent effects

✍ Scribed by Jane Hylton; Ralph E. Christoffersen; George G. Hall

Publisher
Elsevier Science
Year
1974
Tongue
English
Weight
372 KB
Volume
26
Category
Article
ISSN
0009-2614

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✦ Synopsis

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 the rotal encrgu of the system Iezlds to an ab initio scheme which includes solvent effects. The salvation energy of He in CC& is reported as an illustration of the method.

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