An ab initio benchmark study of hydrogen bonded formamide dimers
An ab initio benchmark study of hydrogen bonded formamide dimers
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DOI：
10.1021/jp064730q
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发表时间：
2006-11-16
影响因子：
2.9
通讯作者：
Leutwyler, Samuel
中科院分区：
文献类型：
--
作者：
Frey, Jann A.;Leutwyler, Samuel
采用解析Moller-Plesset二阶微扰理论（RIMP 2）和耦合单、双、微扰三重原子簇[CCSD（T）]方法，在关联水平上计算了甲酰胺的五种单、双氢键二聚体.所有结构都用Dunning aug-cc-pVTZ和aug-cc-pVQZ基组进行了优化。采用aug-cc-pVXZ（X = D，T，Q）基组序列，将结合能外推到完全基组（CBS）极限。研究了扩展基组到aug-cc-pV 5 Z对中心对称双N-H中心点O键二聚体FA 1和双C-H中心点O键二聚体FA 5的几何构型和结合能的影响。MP2 CBS限度范围为-5.19 kcal/mol（FA 5）至-14.80 kcal/mol（FA 1二聚体）。用6-31+G（d，p）、aug-cc-pVDZ和aug-cc-pVTZ基组计算的MP2 CBS极限结合能的Δ CCSD（T）修正相互一致
The five singly and doubly hydrogen bonded dimers of formamide are calculated at the correlated level by using resolution of identity Moller-Plesset second-order perturbation theory (RIMP2) and the coupled cluster with singles, doubles, and perturbative triples [CCSD(T)] method. All structures are optimized with the Dunning aug-cc-pVTZ and aug-cc-pVQZ basis sets. The binding energies are extrapolated to the complete basis set (CBS) limit by using the aug-cc-pVXZ (X = D, T, Q) basis set series. The effect of extending the basis set to aug-cc-pV5Z on the geometries and binding energies is studied for the centrosymmetric doubly N-H center dot center dot center dot O bonded dimer FA1 and the doubly C-H center dot center dot center dot O bonded dimer FA5. The MP2 CBS limits range from -5.19 kcal/mol for FA5 to -14.80 kcal/mol for the FA1 dimer. The Delta CCSD(T) corrections to the MP2 CBS limit binding energies calculated with the 6-31+G(d,p), aug-cc-pVDZ, and aug-cc-pVTZ basis sets are mutually consistent to within