Theoretical investigations on the solvation process View Full Text


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Article Info

DATE

1971-12

AUTHORS

Rosanna Bonaccorsi, Carlo Petrongolo, Eolo Scrocco, Jacopo Tomasi

ABSTRACT

A model to facilitate the computation of the most stable conformer of associated M · H2O (M being a polar molecule) which depends upon the electrostatic interaction energy between the two associated molecules is proposed and tested. SCF electrostatic potentials for the M molecule and a suitable point charge distribution for H2O were employed in the model computations. Energies predicted by the model are found to be in good agreement with those resulting from an ab initio minimal STO basis SCF treatment of some conformations of the H2O dimer. More... »

PAGES

331-342

Identifiers

URI

http://scigraph.springernature.com/pub.10.1007/bf00527188

DOI

http://dx.doi.org/10.1007/bf00527188

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1042669348


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