Computational approaches for efficiently modelling of small atmospheric clusters

被引：81
作者：
Elm, Jonas [1 ]
Mikkelsen, Kurt V. [1 ]
机构：
[1] Univ Copenhagen, HC Orsted Inst, Dept Chem, DK-2100 Copenhagen O, Denmark
来源：
CHEMICAL PHYSICS LETTERS | 2014年 / 615卷
关键词：
SULFURIC-ACID; NUCLEATION PRECURSORS; BINDING-ENERGIES; HYDRATION; THERMOCHEMISTRY; DIMETHYLAMINE; AMMONIA;
D O I：
10.1016/j.cplett.2014.09.060
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：
Utilizing a comprehensive test set of 205 clusters of atmospheric relevance, we investigate how different DFT functionals (M06-2X, PW91, omega B97X-D) and basis sets (6-311++G(3df,3pd), 6-31++G(d,p), 6-31+G(d)) affect the thermal contribution to the Gibbs free energy and single point energy. Reducing the basis set used in the geometry and frequency calculation from 6-311++G(3df,3pd) --> 6-31++G(d,p) implies a significant speed-up in computational time and only leads to small errors in the thermal contribution to the Gibbs free energy and subsequent coupled cluster single point energy calculation. (C) 2014 Elsevier B.V. All rights reserved.
引用
收藏
页码：26 / 29
页数：4
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