Predictions of the properties of water from first principles

被引：361

作者：

Bukowski, Robert ^{[1
]}

Szalewicz, Krzysztof

Groenenboom, Gerrit C.

van der Avoird, Ad

机构：

[1] Univ Delaware, Dept Phys & Astron, Newark, DE 19716 USA

[2] Radboud Univ Nijmegen, Inst Mol & Mat, NL-6525 ED Nijmegen, Netherlands

来源：

SCIENCE | 2007年 / 315卷 / 5816期

关键词：

D O I：

10.1126/science.1136371

中图分类号：

O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];

学科分类号：

07 ; 0710 ; 09 ;

摘要：

A force field for water has been developed entirely from first principles, without any fitting to experimental data. It contains both pairwise and many-body interactions. This force field predicts the properties of the water dimer and of liquid water in excellent agreement with experiments, a previously elusive objective. Precise knowledge of the intermolecular interactions in water will facilitate a better understanding of this ubiquitous substance.

引用

页码：1249 / 1252

页数：4

共 35 条

[1] A first principles simulation of rigid water
Allesch, M
Schwegler, E
Gygi, F
Galli, G
[J]. JOURNAL OF CHEMICAL PHYSICS, 2004, 120 (11) : 5192 - 5198
[2] Interaction potential for water dimer from symmetry-adapted perturbation theory based on density functional description of monomers
Bukowski, Robert
Szalewicz, Krzysztof
Groenenboom, Gerrit
van der Avoird, Ad
[J]. JOURNAL OF CHEMICAL PHYSICS, 2006, 125 (04)
[3] Development of transferable interaction models for water.: IV.: A flexible, all-atom polarizable potential (TTM2-F) based on geometry dependent charges derived from an ab initio monomer dipole moment surface
Burnham, CJ
Xantheas, SS
[J]. JOURNAL OF CHEMICAL PHYSICS, 2002, 116 (12) : 5115 - 5124
[4] Development of transferable interaction models for water. III. Reparametrization of an all-atom polarizable rigid model (TTM2-R) from first principles
Burnham, CJ
Xantheas, SS
[J]. JOURNAL OF CHEMICAL PHYSICS, 2002, 116 (04) : 1500 - 1510
[5] Quantum effects in light and heavy liquid water:: A rigid-body centroid molecular dynamics study
de la Peña, LH
Kusalik, PG
[J]. JOURNAL OF CHEMICAL PHYSICS, 2004, 121 (12) : 5992 - 6002
[6] The flexible, polarizable, thole-type interaction potential for water (TTM2-F) revisited
Fanourgakis, GS
Xantheas, SS
[J]. JOURNAL OF PHYSICAL CHEMISTRY A, 2006, 110 (11) : 4100 - 4106
[7] Fully coupled six-dimensional calculations of the water dimer vibration-rotation-tunneling states with split Wigner pseudospectral approach. II. Improvements and tests of additional potentials
Fellers, RS
Braly, LB
Saykally, RJ
Leforestier, C
[J]. JOURNAL OF CHEMICAL PHYSICS, 1999, 110 (13) : 6306 - 6318
[8] Spectroscopic determination the water pair potential
Fellers, RS
Leforestier, C
Braly, LB
Brown, MG
Saykally, RJ
[J]. SCIENCE, 1999, 284 (5416) : 945 - 948
[9] A 'first principles' potential energy surface for liquid water from VRT spectroscopy of water clusters
Goldman, N
Leforestier, C
Saykally, RJ
[J]. PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 2005, 363 (1827): : 493 - 508
[10] Spectroscopic determination of the water dimer intermolecular potential-energy surface
Goldman, N
Fellers, RS
Brown, MG
Braly, LB
Keoshian, CJ
Leforestier, C
Saykally, RJ
[J]. JOURNAL OF CHEMICAL PHYSICS, 2002, 116 (23) : 10148 - 10163

← 1 2 3 4 →