On the effect of Pauli repulsion and dispersion on static molecular polarizabilities and hyperpolarizabilities in solution

被引：42

作者：

Mennucci, B ^{[1
]}

Amovilli, C ^{[1
]}

Tomasi, J ^{[1
]}

机构：

[1] Univ Pisa, Dipartimento Chim & Chim Ind, I-56126 Pisa, Italy

来源：

CHEMICAL PHYSICS LETTERS | 1998年 / 286卷 / 3-4期

关键词：

D O I：

10.1016/S0009-2614(98)00105-5

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A study of the effect of repulsion and dispersion solute-solvent interactions on solute (hyper)polarizabilities is reported. The calculations have been performed within the polarizable continuum model and include the electrostatic contribution. The results show a negligible effect due to dispersion while for repulsion a substantial effect, especially on the second hyperpolarizabilities, has been found. (C) 1998 Elsevier Science B.V.

引用

页码：221 / 225

页数：5

共 22 条

[1] Self-consistent-field calculation of Pauli repulsion and dispersion contributions to the solvation free energy in the polarizable continuum model
Amovilli, C
Mennucci, B
[J]. JOURNAL OF PHYSICAL CHEMISTRY B, 1997, 101 (06): : 1051 - 1057
[2] The interaction polarizability and interaction second-hyperpolarizability for He center dot center dot center dot He
Bishop, DM
Dupuis, M
[J]. MOLECULAR PHYSICS, 1996, 88 (04) : 887 - 898
[3] Buckingham A. D., 1967, ADV CHEM PHYS, V12, P107, DOI DOI 10.1002/9780470143582.CH2
[4] THE EFFECTS OF COLLISIONS ON MOLECULAR-PROPERTIES
BUCKINGHAM, AD
[J]. PURE AND APPLIED CHEMISTRY, 1980, 52 (10) : 2253 - 2260
[5] Butcher P. N., 1990, ELEMENTS NONLINEAR O, DOI 10.1017/CBO9781139167994
[6] REMARKS ON THE USE OF THE APPARENT SURFACE-CHARGES (ASC) METHODS IN SOLVATION PROBLEMS - ITERATIVE VERSUS MATRIX-INVERSION PROCEDURES AND THE RENORMALIZATION OF THE APPARENT CHARGES
CAMMI, R
TOMASI, J
[J]. JOURNAL OF COMPUTATIONAL CHEMISTRY, 1995, 16 (12) : 1449 - 1458
[7] Analytical Hartree-Fock calculation of the dynamical polarizabilities alpha, beta, and gamma of molecules in solution
Cammi, R
Cossi, M
Mennucci, B
Tomasi, J
[J]. JOURNAL OF CHEMICAL PHYSICS, 1996, 105 (23) : 10556 - 10564
[8] Analytical derivatives for molecular solutes .3. Hartree-Fock static polarizability and hyperpolarizabilities in the polarizable continuum model
Cammi, R
Cossi, M
Tomasi, J
[J]. JOURNAL OF CHEMICAL PHYSICS, 1996, 104 (12) : 4611 - 4620
[9] CAMMI R, IN PRESS J PHYS CHEM
[10] CALCULATION OF HELIUM PAIR POLARIZABILITY INCLUDING CORRELATION EFFECTS
DACRE, PD
[J]. MOLECULAR PHYSICS, 1978, 36 (02) : 541 - 551

← 1 2 3 →