Assessment of density functionals on intramolecular dispersion interaction in large normal alkanes

被引：25

作者：

Miao, Junjian ^{[1
]}

Hua, Shugui ^{[1
]}

Li, Shuhua ^{[1
]}

机构：

[1] Nanjing Univ, Sch Chem & Chem Engn, Key Lab Mesoscop Chem MOE, Inst Theoret & Computat Chem, Nanjing 210093, Jiangsu, Peoples R China

来源：

CHEMICAL PHYSICS LETTERS | 2012年 / 541卷

基金：

中国国家自然科学基金;

关键词：

DER-WAALS INTERACTIONS; GROUND-STATE ENERGIES; NONCOVALENT INTERACTIONS; BASIS-SET; THERMOCHEMICAL KINETICS; FRAGMENTATION APPROACH; ENTHALPY DIFFERENCE; SIDE-CHAIN; GAS-PHASE; CONFORMATIONS;

D O I：

10.1016/j.cplett.2012.05.067

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 performance of a number of density functionals in describing intramolecular dispersion interaction has been assessed by studying the conformational energy differences between the all-gauche and all-trans conformers of large normal alkanes. The generalized energy-based fragmentation approach is applied to perform CCSD(T) or MP2 calculations for these large alkanes. The M06-2X functional is demonstrated to provide satisfactory descriptions. With an empirical dispersion correction, some functionals like wB97X and LC-wPBE can also show comparable performance as the M06-2X functional, while other functionals like PBE, TPSS and B3LYP are still not accurate enough for quantitative descriptions. (C) 2012 Elsevier B. V. All rights reserved.

引用

页码：7 / 11

页数：5

共 48 条

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