Dynamics of water molecules in the Br- solvation shell:: An ab initio molecular dynamics study

被引：57

作者：

Raugei, S ^{[1
]}

Klein, ML

机构：

[1] Univ Penn, Ctr Mol Modeling, Philadelphia, PA 19104 USA

[2] Univ Penn, Dept Chem, Philadelphia, PA 19104 USA

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 2001年 / 123卷 / 38期

关键词：

D O I：

10.1021/ja011030k

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

引用

页码：9484 / 9485

页数：2

共 41 条

[31]

Sohnel O., 1985, DENSITIES AQUEOUS SO

[32]

Soper A.K., 2000, CHEM PHYS, P258

[33] Ab initio molecular dynamics simulation of liquid water: Comparison three gradient-corrected density functionals [J].

Sprik, M ;

Hutter, J ;

Parrinello, M .

JOURNAL OF CHEMICAL PHYSICS, 1996, 105 (03) :1142-1152

[34] SOLVENT POLARIZATION AND HYDRATION OF THE CHLORINE ANION [J].

SPRIK, M ;

KLEIN, ML ;

WATANABE, K .

JOURNAL OF PHYSICAL CHEMISTRY, 1990, 94 (16) :6483-6488

[35] Surface curvature effects in the aqueous ionic solvation of the chloride ion [J].

Stuart, SJ ;

Berne, BJ .

JOURNAL OF PHYSICAL CHEMISTRY A, 1999, 103 (49) :10300-10307

[36] Born-Oppenheimer ab initio QM/MM dynamics simulations of Na+ and K+ in water:: From structure making to structure breaking effects [J].

Tongraar, A ;

Liedl, KR ;

Rode, BM .

JOURNAL OF PHYSICAL CHEMISTRY A, 1998, 102 (50) :10340-10347

[37] Solvation of Ca2+ in water studied by Born-Oppenheimer ab initio QM/MM dynamics [J].

Tongraar, A ;

Liedl, KR ;

Rode, BM .

JOURNAL OF PHYSICAL CHEMISTRY A, 1997, 101 (35) :6299-6309

[38] EFFICIENT PSEUDOPOTENTIALS FOR PLANE-WAVE CALCULATIONS [J].

TROULLIER, N ;

MARTINS, JL .

PHYSICAL REVIEW B, 1991, 43 (03) :1993-2006

[39] AB-INITIO MOLECULAR-DYNAMICS SIMULATION OF THE SOLVATION AND TRANSPORT OF H3O+ AND OH- IONS IN WATER [J].

TUCKERMAN, M ;

LAASONEN, K ;

SPRIK, M ;

PARRINELLO, M .

JOURNAL OF PHYSICAL CHEMISTRY, 1995, 99 (16) :5749-5752

[40] The solvation of Na+ in water:: First-principles simulations [J].

White, JA ;

Schwegler, E ;

Galli, G ;

Gygi, F .

JOURNAL OF CHEMICAL PHYSICS, 2000, 113 (11) :4668-4673

← 1 2 3 4 5 →