Decades of theoretical work on protonated hydrates

被引：29

作者：

Kochanski, E ^{[1
]}

Kelterbaum, R ^{[1
]}

Klein, S ^{[1
]}

Rohmer, MM ^{[1
]}

Rahmouni, A ^{[1
]}

机构：

[1] Univ Strasbourg 1, Inst Le Bel, Lab Chim Theor & Chim Quant, UPR 139 CNRS, F-67008 Strasbourg, France

来源：

ADVANCES IN QUANTUM CHEMISTRY, VOL. 28: RECENT ADVANCES IN COMPUTATIONAL CHEMISTRY | 1997年 / 28卷

关键词：

D O I：

10.1016/S0065-3276(08)60221-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：

Theoretical studies on protonated hydrates (PH) are illustrative of the progress realized in theoretical chemistry over several decades. The evolution of such studies is presented. The main methods used (quantum chemistry, Monte Carlo or Molecular Dynamics calculations...) and the problems encountered are briefly recalled. Some of the results obtained are commented. © 1997 Academic Press Inc.

引用

页码：273 / 291

页数：19

共 193 条

[1] THE GROTTHUSS MECHANISM
AGMON, N
[J]. CHEMICAL PHYSICS LETTERS, 1995, 244 (5-6) : 456 - 462
[2] AHLRICHS R, 1975, J CHEM PHYS, V62, P1235, DOI 10.1063/1.430638
[3] THEORETICAL INVESTIGATIONS ON SOLVATION PROCESS .3. STO-DOUBLE-ZETA SCF CALCULATIONS ON HYDRATED PROTON H5O+/2
ALAGONA, G
CIMIRAGLIA, R
LAMANNA, U
[J]. THEORETICA CHIMICA ACTA, 1973, 29 (01): : 93 - 96
[4] CONFORMATIONAL STUDY OF H3O+ ION BY AN MO-SCF AB-INITIO CALCULATION
ALLAVENA, M
LECLECH, E
[J]. JOURNAL OF MOLECULAR STRUCTURE, 1974, 22 (02) : 265 - 272
[5] HYDROGEN-BOND STUDIES .66. AB-INITIO STUDIES OF CONFORMATION OF OXONIUM ION IN SOLIDS
ALMLOF, J
WAHLGREN, U
[J]. THEORETICA CHIMICA ACTA, 1973, 28 (02): : 161 - 168
[6] ORIGIN OF ROTATION AND INVERSION BARRIERS
BADER, RFW
CHEESEMAN, JR
LAIDIG, KE
WIBERG, KB
BRENEMAN, C
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1990, 112 (18) : 6530 - 6536
[7] PROTON-TRANSFER IN SMALL MODEL SYSTEMS - A DENSITY-FUNCTIONAL STUDY
BARONE, V
ORLANDINI, L
ADAMO, C
[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1995, 56 (06) : 697 - 705
[8] STATISTICAL PHASE-SPACE THEORY OF ION-POLAR MOLECULE SYSTEMS - APPLICATION TO THE REACTION H2O.H3O+-]H2O+H3O+
BASS, LM
BOWERS, MT
[J]. JOURNAL OF CHEMICAL PHYSICS, 1987, 86 (05) : 2611 - 2616
[9] DENSITY-FUNCTIONAL THERMOCHEMISTRY .1. THE EFFECT OF THE EXCHANGE-ONLY GRADIENT CORRECTION
BECKE, AD
[J]. JOURNAL OF CHEMICAL PHYSICS, 1992, 96 (03) : 2155 - 2160
[10] CORRELATION-ENERGY OF AN INHOMOGENEOUS ELECTRON-GAS - A COORDINATE-SPACE MODEL
BECKE, AD
[J]. JOURNAL OF CHEMICAL PHYSICS, 1988, 88 (02) : 1053 - 1062

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