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
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
收藏
页码:9484 / 9485
页数:2
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共 41 条
[1]   DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR [J].
BECKE, AD .
PHYSICAL REVIEW A, 1988, 38 (06) :3098-3100
[2]   New generalized gradient approximation functionals [J].
Boese, AD ;
Doltsinis, NL ;
Handy, NC ;
Sprik, M .
JOURNAL OF CHEMICAL PHYSICS, 2000, 112 (04) :1670-1678
[3]   UNIFIED APPROACH FOR MOLECULAR-DYNAMICS AND DENSITY-FUNCTIONAL THEORY [J].
CAR, R ;
PARRINELLO, M .
PHYSICAL REVIEW LETTERS, 1985, 55 (22) :2471-2474
[4]  
CHANDRASEHAR J, 1984, J AM CHEM SOC, V107, P154
[5]   MOLECULAR-DYNAMICS SIMULATIONS OF AQUEOUS IONIC CLUSTERS USING POLARIZABLE WATER [J].
DANG, LX ;
SMITH, DE .
JOURNAL OF CHEMICAL PHYSICS, 1993, 99 (09) :6950-6956
[6]   DEVELOPMENT OF NONADDITIVE INTERMOLECULAR POTENTIALS USING MOLECULAR-DYNAMICS - SOLVATION OF LI+ AND F- IONS IN POLARIZABLE WATER [J].
DANG, LX .
JOURNAL OF CHEMICAL PHYSICS, 1992, 96 (09) :6970-6977
[7]   ION SOLVATION IN POLARIZABLE WATER - MOLECULAR-DYNAMICS SIMULATIONS [J].
DANG, LX ;
RICE, JE ;
CALDWELL, J ;
KOLLMAN, PA .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1991, 113 (07) :2481-2486
[8]   ION SOLVATION VIA NEUTRON-SCATTERING [J].
ENDERBY, JE .
CHEMICAL SOCIETY REVIEWS, 1995, 24 (03) :159-168
[9]  
GIANNOZZI P, 1995, COMPUTATIONAL APPROA
[10]   Non-Markovian dynamics of the vibrations of ions in water from femtosecond infrared three-pulse photon echoes [J].
Hamm, P ;
Lim, M ;
Hochstrasser, RM .
PHYSICAL REVIEW LETTERS, 1998, 81 (24) :5326-5329