Trends in Two- and Three-Body Effects in Multiscale Clusters of Ionic Liquids

被引：16
作者：
Halat, Peter [1 ]
Seeger, Zoe L. [1 ]
Acevedo, Santiago Barrera [2 ]
Izgorodina, Ekaterina I. [1 ]
机构：
[1] Monash Univ, Sch Chem, Monash Computat Chem Grp, 17 Rainforest Walk, Clayton, Vic 3800, Australia
[2] Monash Univ, Sch Math Sci, 9 Rainforest Walk, Clayton, Vic 3800, Australia
来源：
JOURNAL OF PHYSICAL CHEMISTRY B | 2017年 / 121卷 / 03期
基金：
澳大利亚研究理事会;
关键词：
MOLECULAR-ORBITAL METHOD; ADAPTED PERTURBATION-THEORY; ACCURATE CALCULATIONS; DISPERSION; DYNAMICS; SOLVENTS; ENERGY; PHASE; WATER;
D O I：
10.1021/acs.jpcb.6b10101
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：
Applications of higher correlated levels of ab initio theory to condensed systems require a significant amount of computational resources. The recent development of the fragment molecular orbital (FMO) approach alleviates this issue by splitting the system into individual fragments and achieves the accuracy of the method by accounting for all possible two-body and three-body interactions. In this work a comprehensive application of the FMO approach in combination with a second order of MollerPlesset perturbation theory method, MP2, is presented for multiscale clusters of ionic liquids such as [C(1)mim]X, [C(1)mpyr]X, [C(2)py]X, and [NMe4]X, where X = chloride and tetrafluoroborates, BF4 , with the clusters varying in size from 4, 8, 16, to 32 ion pairs. Reliable cutoff criteria for the inclusion of two-body and three-body interactions are identified for both HF energy and MP2 correlation energy to achieve the desired accuracy of 1 kJ mol(1). The importance of two-body and three-body interactions in ionic liquids is also discussed.
引用
收藏
页码：577 / 588
页数：12
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