Studies of molecular hyperpolarizabilities (β,γ) for 4-nitroaniline (PNA).: The application of quantum mechanical/Langevin dipoles/Monte Carlo (QM/LD/MC) and sum-over-orbitals (SOO) methods

被引：3

作者：

Bartkowiak, W

Strasburger, K

Leszczynski, J

机构：

[1] Wroclaw Univ Technol, Inst Phys & Theoret Chem, PL-50370 Wroclaw, Poland

[2] Jackson State Univ, Dept Chem, Computat Ctr Mol Struct & Interact, Jackson, MS 39217 USA

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2001年 / 549卷

关键词：

QM/LD/MC model; sum-over-orbitals method; 4-nitroaniline;

D O I：

10.1016/S0166-1280(01)00481-X

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：

The implementation of the quantum mechanical/Langevin dipoles/Monte Carlo (QM/LD/MC) model based on discrete representation of the solvent within the framework of ab initio methods is presented. The static and frequency-dependent first-(beta) and second-order (gamma) hyperpolarizabilities of 4-nitroaniline (PNA) (in the gas-phase and in aqueous solvent) were investigated through the sum-over-orbitals (SOO) formalism. (C) 2001 Elsevier Science B.V. All rights reserved.

引用

页码：159 / 163

页数：5

共 27 条

[1] ANDRE JM, 1987, NONLINEAR OPTICAL PR, V2
[2] A quantum chemical view of density functional theory
Baerends, EJ
Gritsenko, OV
[J]. JOURNAL OF PHYSICAL CHEMISTRY A, 1997, 101 (30) : 5383 - 5403
[3] Conformation and solvent dependence of the first molecular hyperpolarizability of pyridinium-N-phenoxide betaine dyes.: Quantum chemical calculations
Bartkowiak, W
Lipinski, J
[J]. JOURNAL OF PHYSICAL CHEMISTRY A, 1998, 102 (27) : 5236 - 5240
[4] Solvent effect on the nonlinear optical properties of para-nitroaniline studied by Langevin dipoles Monte Carlo (LD/MC) approach
Bartkowiak, W
Lipinski, J
[J]. COMPUTERS & CHEMISTRY, 1998, 22 (01): : 31 - 37
[5] Finite-field calculations of the second-order hyperpolarizabilities γ of molecules in solutions
Bartkowiak, W
Lipinski, J
[J]. CHEMICAL PHYSICS LETTERS, 1998, 292 (1-2) : 92 - 96
[6] UNCOUPLED HARTREE-FOCK CALCULATIONS OF THE POLARIZABILITY AND HYPERPOLARIZABILITIES OF NITROPHENOLS
BURSI, R
LANKHORST, M
FEIL, D
[J]. JOURNAL OF COMPUTATIONAL CHEMISTRY, 1995, 16 (05) : 545 - 562
[7] Ab initio coupled Hartree-Fock investigation of the static first hyperpolarizability of model all-trans-polymethineimine oligomers of increasing size
Champagne, B
Jacquemin, D
Andre, JM
Kirtman, B
[J]. JOURNAL OF PHYSICAL CHEMISTRY A, 1997, 101 (17) : 3158 - 3165
[8] COLWELL SM, 1985, CHEM BRIT, V21, P655
[9] Implicit solvation models: Equilibria, structure, spectra, and dynamics
Cramer, CJ
Truhlar, DG
[J]. CHEMICAL REVIEWS, 1999, 99 (08) : 2161 - 2200
[10] SOLVENT EFFECTS ON THE 2ND-ORDER NONLINEAR-OPTICAL RESPONSE OF PI-CONJUGATED MOLECULES - A COMBINED EVALUATION THROUGH SELF-CONSISTENT REACTION FIELD CALCULATIONS AND HYPER-RAYLEIGH SCATTERING MEASUREMENTS
DEHU, C
MEYERS, F
HENDRICKX, E
CLAYS, K
PERSOONS, A
MARDER, SR
BREDAS, JL
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1995, 117 (40) : 10127 - 10128

← 1 2 3 →