A COMBINED DENSITY-FUNCTIONAL AND MOLECULAR-DYNAMICS SIMULATION OF A QUANTUM WATER MOLECULE IN AQUEOUS-SOLUTION

被引：88

作者：

WEI, DQ ^{[1
]}

SALAHUB, DR ^{[1
]}

机构：

[1] UNIV MONTREAL,DEPT CHIM,MONTREAL H3C 3J7,QUEBEC,CANADA

来源：

CHEMICAL PHYSICS LETTERS | 1994年 / 224卷 / 3-4期

关键词：

D O I：

10.1016/0009-2614(94)00540-0

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：

A combined ab initio density functional and classical molecular dynamics simulation is carried out for a quantum water molecule in aquaeous solution. The dipole moment and ground state energy are obtained for SPC and TIP3P water models. Both local spin density and Perdew nonlocal functionals are used in our calculation. The calculated dipole moment and potential energy agree well with experimental and other theoretical results.

引用

页码：291 / 296

页数：6

共 37 条

[1]

Allen M.P, 1990, COMPUTER SIMULATION

[2]

Barbara P. F., 1990, ADV PHOTOCHEM, V15, P1, DOI DOI 10.1002/9780470133453.CHL

[3] RELAXATION DYNAMICS FOLLOWING TRANSITION OF SOLVATED ELECTRONS [J].

BARNETT, RB ;

LANDMAN, U ;

NITZAN, A .

JOURNAL OF CHEMICAL PHYSICS, 1989, 90 (08) :4413-4422

[4] DYNAMICS AND SPECTRA OF A SOLVATED ELECTRON IN WATER CLUSTERS [J].

BARNETT, RN ;

LANDMAN, U ;

NITZAN, A .

JOURNAL OF CHEMICAL PHYSICS, 1988, 89 (04) :2242-2256

[5] MOLECULAR-DYNAMICS SIMULATIONS OF WATER WITH EWALD SUMMATION FOR THE LONG-RANGE ELECTROSTATIC INTERACTIONS [J].

BELHADJ, M ;

ALPER, HE ;

LEVY, RM .

CHEMICAL PHYSICS LETTERS, 1991, 179 (1-2) :13-20

[6]

Berendsen HJC., 1981, INTERACTION MODELS W, P331, DOI [DOI 10.1007/978-94-015-7658-1_21, 10.1007/978-94-015-7658-1_21]

[7]

CAR R, 1985, PHYS REV LETT, V50, P55

[8] INTERACTIONS OF H2O MOLECULES IN ICE .I. DIPOLE MOMENT OF AN H2O MOLECULE IN ICE [J].

COULSON, CA ;

EISENBER.D .

PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1966, 291 (1427) :445-&

[9]

DELEEUW SW, 1986, ANNU REV PHYS CHEM, V37, P245, DOI 10.1146/annurev.pc.37.100186.001333

[10]

DENG Z, 1992, PHYS REV LETT, V68, P4386

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