期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 115, 期 18, 页码 4598-4609出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp201039b
关键词
-
资金
- Air Force Office of Scientific Research
- NSF
- ACS
- Direct For Mathematical & Physical Scien
- Division Of Chemistry [0955419] Funding Source: National Science Foundation
The accurate representation of nitrogen-containing heterocycles is essential for modeling biological systems. In this study, the general effective fragment potential (EFP2) method is used to model dimers of benzene and pyridine, complexes for which high-level theoretical data including large basis spin-component-scaled second-order perturbation theory (SCS-MP2), symmetry-adapted perturbation theory (SAPT), and coupled cluster with singles, doubles, and perturbative triples (CCSD(T))-are available. An extensive comparison of potential energy curves and components of the interaction energy is presented for sandwich, T-shaped, parallel displaced, and hydrogen-bonded structures of these dimers. EFP2 and CCSD(T) potential energy curves for the sandwich, T-shaped, and hydrogen-bonded dimers have an average root-mean-square deviation (RMSD) of 0.49 kcal/mol; EFP2 and SCS-MP2 curves for the parallel displaced dimers have an average RMSD of 0.52 kcal/mol. Additionally, results are presented from an EFP2 Monte Carlo/ simulated annealing (MC/SA) computation to sample the potential energy surface of the benzene-pyridine and pyridine dimers.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据