Calculations of interaction energy between certain components of large multimolecular complexes

被引：2
|
作者：
Ryzhkov, M. V. [1 ]
Delley, B. [2 ]
机构：
[1] Russian Acad Sci, Inst Solid State Chem, Ural Branch, 91 Ul Pervomayskaya, Ekaterinburg 620990, Russia
[2] Paul Scherrer Inst, WHGA 123, CH-5232 Villigen, Switzerland
来源：
RUSSIAN CHEMICAL BULLETIN | 2017年 / 66卷 / 08期
关键词：
quantum chemical calculations; density functional theory; hydration and hydrolysis; stability of actinide complexes; ELECTRONIC-STRUCTURE;
D O I：
10.1007/s11172-017-1902-9
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
A scheme is proposed for calculating the energies of interaction between certain components of large multimolecular systems. These energies are used to model the binding and extraction of metal ions and metal complexes in solutions. The procedure can be extended with ease to calculate the energies of interaction between any two components of an arbitrary polyatomic system. Practical application of the scheme is illustrated taking actinide binding by different sorbents in solutions as examples.
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页码：1419 / 1427
页数：9
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