ON THE EFFECT OF PAULI REPULSION AND DISPERSION ON STATIC MOLECULAR POLARIZABILITIES AND HYPERPOLARIZABILITIES IN SOLUTION

Authors
MENNUCCI B AMOVILLI C TOMASI J
Citation
B. Mennucci et al., ON THE EFFECT OF PAULI REPULSION AND DISPERSION ON STATIC MOLECULAR POLARIZABILITIES AND HYPERPOLARIZABILITIES IN SOLUTION, Chemical physics letters, 286(3-4), 1998, pp. 221-225
Citations number
22
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
286
Issue
3-4
Year of publication
1998
Pages
221 - 225
Database
ISI
SICI code
0009-2614(1998)286:3-4<221:OTEOPR>2.0.ZU;2-0
Abstract
A study of the effect of repulsion and dispersion solute-solvent inter actions on solute (hyper)polarizabilities is reported. The calculation s have been performed within the polarizable continuum model and inclu de the electrostatic contribution. The results show a negligible effec t due to dispersion while for repulsion a substantial effect, especial ly on the second hyperpolarizabilities, has been found. (C) 1998 Elsev ier Science B.V.