期刊
STRUCTURAL CHEMISTRY
卷 20, 期 1, 页码 11-20出版社
SPRINGER/PLENUM PUBLISHERS
DOI: 10.1007/s11224-009-9411-6
关键词
Benzene dimer; pi-pi interactions; Moller-Plesset perturbation theory; Electron correlation; Interaction energies
资金
- National Science Foundation [440900362427-02]
- Division Of Human Resource Development
- Direct For Education and Human Resources [833178] Funding Source: National Science Foundation
Benzene dimer configurations namely T-shaped, parallel-displaced, sandwich, and V-shaped that were proposed by experimental studies are investigated using second- and fourth-order Moller-Plesset perturbation theory. The MP2 method with aug-cc-pVDZ and aug-cc-pVTZ basis sets unequivocally shows that the parallel-displaced configuration is considerably more stable than T-shaped structure. On the other hand, the MP4(SDTQ)/aug-cc-pVDZ level predicts that the T-shaped and parallel-displaced configurations are nearly isoenergetic, which is parallel to the previous results of estimated CCSD(T)/CBS level reported recently. The lowest energy T-shaped configuration is stabilized by 0.17 kcal/mol over the parallel-displaced configuration at the MP4(SDTQ)/aug-cc-pVDZ level. Although the structures of all the four different types of configurations are found to be stable at both MP2 and full MP4 methods, the V-shaped configuration is the least stable among them. The calculated interaction energy of -2.3 kcal/mol for the lowest energy T-shaped structure at the MP4(SDTQ)/aug-cc-pVDZ level is in good agreement with the experimental value of -2.4 +/- A 0.4 kcal/mol. We conclude that the MP4(SDTQ) with a reasonably good basis set can be used for systems involving pi-pi interactions to obtain qualitative and quantitative results.
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