Density-functional study of hydration of sodium in water clusters

被引：72

作者：

Ramaniah, LM ^{[1
]}

Bernasconi, M

Parrinello, M

机构：

[1] Bhabha Atom Res Ctr, Div Theoret Phys, Mumbai 400085, India

[2] Max Planck Inst Festkorperforsch, D-70569 Stuttgart, Germany

来源：

JOURNAL OF CHEMICAL PHYSICS | 1998年 / 109卷 / 16期

关键词：

D O I：

10.1063/1.477250

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 structures and hydration Energies of small water clusters containing a sodium atom or ion are investigated within density-functional theory by using the Becke-Lee-Yang-Parr (BLYP) generalized gradient corrections to the local density approximation exchange and correlation energy, norm-conserving pseudopotentials, and a plane-wave expansion of Kohn-Sham orbitals. The hydration energies obtained for both neutral and ionized clusters, as well as the ionization potentials, are in good agreement with experiment and with available quantum-chemical calculations. (C) 1998 American Institute of Physics. [S0021-9606(98)01938-2].

引用

页码：6839 / 6843

页数：5

共 25 条

[1] HYDRATION OF SODIUM IN WATER CLUSTERS [J].

BARNETT, RN ;

LANDMAN, U .

PHYSICAL REVIEW LETTERS, 1993, 70 (12) :1775-1778

[2] BORN-OPPENHEIMER MOLECULAR-DYNAMICS SIMULATIONS OF FINITE SYSTEMS - STRUCTURE AND DYNAMICS OF (H2O)2 [J].

BARNETT, RN ;

LANDMAN, U .

PHYSICAL REVIEW B, 1993, 48 (04) :2081-2097

[3] ELECTRON LOCALIZATION IN WATER CLUSTERS .2. SURFACE AND INTERNAL STATES [J].

BARNETT, RN ;

LANDMAN, U ;

CLEVELAND, CL ;

JORTNER, J .

JOURNAL OF CHEMICAL PHYSICS, 1988, 88 (07) :4429-4447

[4] A THEORETICAL-STUDY OF NA(H2O)N+ (N = 1-4) [J].

BAUSCHLICHER, CW ;

LANGHOFF, SR ;

PARTRIDGE, H ;

RICE, JE ;

KOMORNICKI, A .

JOURNAL OF CHEMICAL PHYSICS, 1991, 95 (07) :5142-5148

[5] DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR [J].

BECKE, AD .

PHYSICAL REVIEW A, 1988, 38 (06) :3098-3100

[6]

DHAR S, 1988, RADIAT PHYS CHEM, V32, P355

[7] HYDRATION OF ALKALI IONS IN GAS PHASE - ENTHALPIES AND ENTROPIES OF REACTIONS M+(H2O)N-1+H2O = M+(H2O)N [J].

DZIDIC, I ;

KEBARLE, P .

JOURNAL OF PHYSICAL CHEMISTRY, 1970, 74 (07) :1466-&

[8]

FRISCH MJ, 1995, GAUSSIAN 94 PROGRAM

[9] CATION WATER INTERACTIONS - THE M(+)(H2O)(N) CLUSTERS FOR ALKALI-METALS, M=LI, NA, K, RB, AND CS [J].

GLENDENING, ED ;

FELLER, D .

JOURNAL OF PHYSICAL CHEMISTRY, 1995, 99 (10) :3060-3067

[10] AB-INITIO MOLECULAR-ORBITAL STUDY OF NA(H2O)N (N=1-6) CLUSTERS AND THEIR IONS - COMPARISON OF ELECTRONIC-STRUCTURE OF THE SURFACE AND INTERIOR COMPLEXES [J].

HASHIMOTO, K ;

MOROKUMA, K .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1994, 116 (25) :11436-11443

← 1 2 3 →