LITHIUM BROMIDE IN ACETONITRILE - THERMODYNAMICS, THEORY, AND SIMULATION

被引：37

作者：

KUNZ, W

BARTHEL, J

KLEIN, L

CARTAILLER, T

TURQ, P

REINDL, B

机构：

[1] UNIV REGENSBURG,INST PHYS & THEORET CHEM,W-8400 REGENSBURG,GERMANY

[2] UNIV ERLANGEN NURNBERG,INST ORGAN CHEM,W-8520 ERLANGEN,GERMANY

来源：

JOURNAL OF SOLUTION CHEMISTRY | 1991年 / 20卷 / 09期

关键词：

OSMOTIC COEFFICIENT; LITHIUM BROMIDE; ACETONITRILE; ASSOCIATION CONSTANT; ION PAIRS; HYPERNETTED CHAIN EQUATION; BROWNIAN DYNAMICS SIMULATION; ABINITIO CALCULATIONS;

D O I：

10.1007/BF01074950

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 variety of methods has been used for the study of lithium bromide solutions in acetonitrile yielding by their combination reliable information on different levels of approximation. Osmotic coefficients based on precise vapor pressure measurements are reproduced by CM (chemical model) and HNC (hypernetted chain) calculations and by BD (brownian dynamics) simulations. The results of neutron scattering experiments are treated with the help of HNC and BD methods. Hartree-Fock calculations on isolated LiBr pairs and solvated lithium ions yield reliable particle distances and reveal the geometry of the lithium solvation sphere.

引用

页码：875 / 891

页数：17

共 33 条

[21] STRUCTURE OF NONAQUEOUS ELECTROLYTE-SOLUTIONS BY SMALL-ANGLE NEUTRON-SCATTERING, HYPERNETTED CHAIN, AND BROWNIAN DYNAMICS [J].