The water-benzene interaction: Insight from electronic structure theories

被引：73

作者：

Ma, Jie ^{[1
,2
,3
]}

Alfe, Dario ^{[2
,4
,5
]}

Michaelides, Angelos ^{[2
,3
]}

Wang, Enge ^{[1
]}

机构：

[1] Chinese Acad Sci, Inst Phys, Beijing 100190, Peoples R China

[2] UCL, London Ctr Nanotechnol, London WC1E 6BT, England

[3] UCL, Dept Chem, London WC1E 6BT, England

[4] UCL, Dept Phys & Astron, London WC1E 6BT, England

[5] UCL, Dept Earth Sci, London WC1E 6BT, England

来源：

JOURNAL OF CHEMICAL PHYSICS | 2009年 / 130卷 / 15期

基金：

英国工程与自然科学研究理事会;

关键词：

binding energy; coupled cluster calculations; density functional theory; HF calculations; hydrogen bonds; Monte Carlo methods; organic compounds; perturbation theory; van der Waals forces; water; QUANTUM MONTE-CARLO; COMPLETE BASIS-SET; DENSITY-FUNCTIONAL METHODS; DER-WAALS COMPLEXES; WAVE-FUNCTIONS; ENERGIES; BINDING; LIMIT; PSEUDOPOTENTIALS; APPROXIMATION;

D O I：

10.1063/1.3111035

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：

Weak noncovalent interactions such as van der Waals and hydrogen bonding are ubiquitous in nature, yet their accurate description with electronic structure theories is challenging. Here we assess the ability of a variety of theories to describe a water-benzene binding energy curve. Specifically, we test Hartree-Fock, second-order Moller-Plesset perturbation theory, coupled cluster, density functional theory with several exchange-correlation functionals with and without empirical vdW corrections, and quantum Monte Carlo (QMC). Given the relative paucity of QMC reports for noncovalent interactions, it is interesting to see that QMC and coupled cluster with single, double, and perturbative triple excitations [CCSD(T)] are in very good agreement for most of the binding energy curve, although at short distances there are small deviations on the order of 20 meV.

引用

页数：6

共 54 条

[21] Benchmark quantum Monte Carlo calculations
Grossman, JC
[J]. JOURNAL OF CHEMICAL PHYSICS, 2002, 117 (04) : 1434 - 1440
[22] Dissociation energy of the water dimer from quantum Monte Carlo calculations
Gurtubay, I. G.
Needs, R. J.
[J]. JOURNAL OF CHEMICAL PHYSICS, 2007, 127 (12)
[23] Basis functions for linear-scaling first-principles calculations
Hernandez, E
Gillan, MJ
Goringe, CM
[J]. PHYSICAL REVIEW B, 1997, 55 (20): : 13485 - 13493
[24] Benchmark database of accurate (MP2 and CCSD(T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs
Jurecka, P
Sponer, J
Cerny, J
Hobza, P
[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2006, 8 (17) : 1985 - 1993
[25] On the convergence of the (ΔECCSD(T)-ΔEMP2) term for complexes with multiple H-bonds
Jurecka, P
Hobza, P
[J]. CHEMICAL PHYSICS LETTERS, 2002, 365 (1-2) : 89 - 94
[26] ELECTRON-AFFINITIES OF THE 1ST-ROW ATOMS REVISITED - SYSTEMATIC BASIS-SETS AND WAVE-FUNCTIONS
KENDALL, RA
DUNNING, TH
HARRISON, RJ
[J]. JOURNAL OF CHEMICAL PHYSICS, 1992, 96 (09) : 6796 - 6806
[27] Toward the exact solution of the electronic Schrodinger equation for noncovalent molecular interactions:: Worldwide distributed quantum Monte Carlo calculations
Korth, Martin
Luechow, Arne
Grimme, Stefan
[J]. JOURNAL OF PHYSICAL CHEMISTRY A, 2008, 112 (10) : 2104 - 2109
[28] RATES OF CONVERGENCE OF THE PARTIAL-WAVE EXPANSIONS OF ATOMIC CORRELATION ENERGIES
KUTZELNIGG, W
MORGAN, JD
[J]. JOURNAL OF CHEMICAL PHYSICS, 1992, 96 (06) : 4484 - 4508
[29] Quantum Monte Carlo study of the cooperative binding of NO2 to fragment models of carbon nanotubes
Lawson, John W.
Bauschlicher, Charles W., Jr.
Toulouse, Julien
Filippi, Claudia
Umrigar, C. J.
[J]. CHEMICAL PHYSICS LETTERS, 2008, 466 (4-6) : 170 - 175
[30] DEVELOPMENT OF THE COLLE-SALVETTI CORRELATION-ENERGY FORMULA INTO A FUNCTIONAL OF THE ELECTRON-DENSITY
LEE, CT
YANG, WT
PARR, RG
[J]. PHYSICAL REVIEW B, 1988, 37 (02): : 785 - 789

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