Hydrogen bond lifetime for water in classic and quantum molecular dynamics

被引：36

作者：

Antipova, M. L. ^{[1
]}

Petrenko, V. E. ^{[1
]}

机构：

[1] Russian Acad Sci, Krestov Inst Solut Chem, Ivanovo 153045, Russia

来源：

RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A | 2013年 / 87卷 / 07期

关键词：

hydrogen bond; molecular dynamics; water; potential of pair lifetime action; DEPOLARIZED RAYLEIGH-SCATTERING; LIQUID WATER; 1ST PRINCIPLES; COMPUTER-SIMULATIONS; POTENTIAL FUNCTIONS; MODEL; RELAXATION; NETWORK; DIFFUSION; ALCOHOLS;

D O I：

10.1134/S0036024413070030

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 lifetime of hydrogen bonds in water at T = 298 K and p = 0.1 MPa is computed by means of classic molecular dynamics with eight different potentials of pair lifetime interaction and Car-Parinello molecular dynamics. The results obtained using various computational techniques for hydrogen bond life-times are compared. It is shown that they can differ from one another by several times. The dependence for the hydrogen bond lifetime computed in our numerical experiment upon the method of its determination is found.

引用

页码：1170 / 1174

页数：5

共 55 条

[1] Antipova M. L., 2000, THESIS I KHIM RASTVO
[2] Apol E., 2001, GRO MACS 4 5 4
[3] Orientation relaxation of a water molecule
Arkhipov, V
Zavidonov, AY
[J]. JOURNAL OF MOLECULAR LIQUIDS, 2003, 106 (2-3) : 155 - 165
[4] Berendsen H., 1981, INTERMOL FORCES
[5] THE MISSING TERM IN EFFECTIVE PAIR POTENTIALS
BERENDSEN, HJC
GRIGERA, JR
STRAATSMA, TP
[J]. JOURNAL OF PHYSICAL CHEMISTRY, 1987, 91 (24) : 6269 - 6271
[6] HYDROGEN-BOND STATISTICS AND DYNAMICS IN WATER - SELF-DIFFUSION AND DIELECTRIC-RELAXATION
BERTOLINI, D
CASSETTARI, M
FERRARIO, M
SALVETTI, G
GRIGOLINI, P
[J]. JOURNAL OF CHEMICAL PHYSICS, 1984, 81 (12) : 6214 - 6223
[7] Bertolini D., 1985, Adv. Chem. Phys, V62, P277
[8] UNIFIED APPROACH FOR MOLECULAR-DYNAMICS AND DENSITY-FUNCTIONAL THEORY
CAR, R
PARRINELLO, M
[J]. PHYSICAL REVIEW LETTERS, 1985, 55 (22) : 2471 - 2474
[9] Chandra A., 2003, PINSA-A (Proceedings of the Indian National Science Academy) Part A (Physical Sciences), V69, P49
[10] Solute size effects on the solvation structure and diffusion of ions in liquid methanol under normal and cold conditions
Chowdhuri, S
Chandra, A
[J]. JOURNAL OF CHEMICAL PHYSICS, 2006, 124 (08)

← 1 2 3 4 5 6 →