The hydration structure of the lithium ion

被引:141
作者
Loeffler, HH [1 ]
Rode, BM [1 ]
机构
[1] Univ Innsbruck, Inst Gen Inorgan & Theoret Chem, Dept Theoret Chem, A-6020 Innsbruck, Austria
关键词
D O I
10.1063/1.1480875
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 hydration structure of Li+ has been studied by means of hybrid quantum-mechanical molecular mechanical molecular dynamics simulations at Hartree-Fock and density-functional level of theory. The size of the quantum-mechanical region and the form of the potential function are shown to be of crucial importance for reliable results. Radial distribution functions, coordination number distributions, and various angular distributions have been used to discuss details of the hydration structure, together with bond lengths and bond angles of the water molecules in the first hydration shell. The lithium ion is found to be mainly fourfold coordinated with some smaller amounts of fivefold coordination. The lithium-water cluster exhibits a nearly perfect tetrahedral but still very flexible structure, in which coordinated water molecules are considerably tilted away from planarity. Water molecules in the first hydration shell are shown to be considerably polarized compared to gas-phase structures. (C) 2002 American Institute of Physics.
引用
收藏
页码:110 / 117
页数:8
相关论文
共 92 条
[31]   FREE-ENERGIES AND STRUCTURES OF HYDRATED CATIONS, BASED ON EFFECTIVE PAIR POTENTIALS [J].
FLORIS, F ;
PERSICO, M ;
TANI, A ;
TOMASI, J .
CHEMICAL PHYSICS, 1995, 195 (1-3) :207-220
[32]   A single metal ion plays structural and chemical roles in an aminoacyl-transferase ribozyme [J].
Flynn-Charlebois, A ;
Lee, N ;
Suga, H .
BIOCHEMISTRY, 2001, 40 (45) :13623-13632
[33]  
Frisch M.J., 2016, Gaussian 16 Revision C. 01. 2016, V16, P01
[34]  
Gao J., 1996, REV COMP CH, P119
[35]   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
[36]   The role of nonadditive effects in the first solvation shell of Na+ and Mg2+ in liquid ammonia: Monte Carlo studies including three-body corrections [J].
Hannongbua, S .
JOURNAL OF CHEMICAL PHYSICS, 1997, 106 (14) :6076-6081
[37]   On the solvation of lithium ions in liquid ammonia: Monte Carlo simulations with a three-body potential [J].
Hannongbua, S .
CHEMICAL PHYSICS LETTERS, 1998, 288 (5-6) :663-668
[38]   Theoretical study of microscopic solvation of lithium in water clusters:: Neutral and cationic Li(H2O)n (n = 1-6 and 8) [J].
Hashimoto, K ;
Kamimoto, T .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1998, 120 (15) :3560-3570
[39]   On the parameterization of the local correlation functional. What is Becke-3-LYP? [J].
Hertwig, RH ;
Koch, W .
CHEMICAL PHYSICS LETTERS, 1997, 268 (5-6) :345-351
[40]   THE HYDRATION OF IONS IN AQUEOUS-SOLUTION - REVERSE MONTE-CARLO ANALYSIS OF NEUTRON-DIFFRACTION DATA [J].
HOWE, MA .
JOURNAL OF PHYSICS-CONDENSED MATTER, 1990, 2 (03) :741-748