Derivation and evaluation of a flexible SPC model for liquid water

被引:30
作者
Amira, S [1 ]
Spångberg, D [1 ]
Hermansson, K [1 ]
机构
[1] Uppsala Univ, Angstrom Lab, S-75121 Uppsala, Sweden
关键词
molecular dynamics; liquid water; SPC; flexible;
D O I
10.1016/j.chemphys.2004.04.024
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
Molecular dynamics simulations of a new flexible water model are presented. The potential function is based on the simple point charge (SPC) model combined with an accurate experimental quartic intramolecular potential (CCL). This potential not only reproduces the key structural, dynamical and thermodynamical properties of liquid water, but also generates the correct values for both the absolute O-H vibrational frequency and the gas-to-liquid frequency shift. Thus, the model yields a value of ca. 3420 cm(-1) for the peak maximum of the anharmonic OH stretching band for liquid water (experiment 3400 cm(-1)) and a corresponding gas-to-liquid downshift of -300 cm(-1) (experiment -310 cm(-1)). The paper also emphasizes the importance of parameterizing correctly both the harmonic and anharmonic force constants in the gas-phase when developing flexible water models to be used in the liquid state. (C) 2004 Elsevier B.V. All rights reserved.
引用
收藏
页码:327 / 334
页数:8
相关论文
共 54 条
[1]   MOLECULAR-DYNAMICS SIMULATION OF DIELECTRIC-PROPERTIES OF WATER [J].
ANDERSON, J ;
ULLO, JJ ;
YIP, S .
JOURNAL OF CHEMICAL PHYSICS, 1987, 87 (03) :1726-1732
[2]   THE ROLE OF MOLECULAR FLEXIBILITY IN SIMULATIONS OF WATER [J].
BARRAT, JL ;
MCDONALD, IR .
MOLECULAR PHYSICS, 1990, 70 (03) :535-539
[3]   THE INELASTICITY CORRECTION FOR LIQUID WATER IN NEUTRON-SCATTERING [J].
BELLISSENTFUNEL, MC ;
BOSIO, L ;
TEIXEIRA, J .
JOURNAL OF PHYSICS-CONDENSED MATTER, 1991, 3 (22) :4065-4074
[4]  
Berendsen H. J. C., 1981, INTERMOLECULAR FORCE
[5]   THE MISSING TERM IN EFFECTIVE PAIR POTENTIALS [J].
BERENDSEN, HJC ;
GRIGERA, JR ;
STRAATSMA, TP .
JOURNAL OF PHYSICAL CHEMISTRY, 1987, 91 (24) :6269-6271
[6]   AN IMPROVED POTENTIAL FOR NON-RIGID WATER-MOLECULES IN THE LIQUID-PHASE [J].
BOPP, P ;
JANCSO, G ;
HEINZINGER, K .
CHEMICAL PHYSICS LETTERS, 1983, 98 (02) :129-133
[7]   IMPROVED POTENTIAL FUNCTIONS FOR BENT AB2 MOLECULES - WATER AND OZONE [J].
CARNEY, GD ;
CURTISS, LA ;
LANGHOFF, SR .
JOURNAL OF MOLECULAR SPECTROSCOPY, 1976, 61 (03) :371-381
[8]   SIMPLE INTRAMOLECULAR MODEL POTENTIALS FOR WATER [J].
DANG, LX ;
PETTITT, BM .
JOURNAL OF PHYSICAL CHEMISTRY, 1987, 91 (12) :3349-3354
[9]   Molecular simulation of the temperature- and density-dependence of ionic hydration in aqueous SrCl2 solutions using rigid and flexible water models [J].
Driesner, T ;
Cummings, PT .
JOURNAL OF CHEMICAL PHYSICS, 1999, 111 (11) :5141-5149