Effects of the higher electron correlation correction on the calculated intermolecular interaction energies of benzene and naphthalene dimers: comparison between MP2 and CCSD(T) calculations

被引：217

作者：

Tsuzuki, S ^{[1
]}

Uchimaru, T ^{[1
]}

Matsumura, K ^{[1
]}

Mikami, M ^{[1
]}

Tanabe, K ^{[1
]}

机构：

[1] Natl Inst Mat & Chem Res, Tsukuba, Ibaraki 3058565, Japan

来源：

CHEMICAL PHYSICS LETTERS | 2000年 / 319卷 / 5-6期

关键词：

D O I：

10.1016/S0009-2614(00)00170-6

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：

Intermolecular interaction energies of parallel and T-shape benzene dimers and parallel naphthalene dimer were calculated with MP2, MP3, MP4(SDQ), MP4(SDTQ), CCSD and CCSD(T) electron correlation corrections using several basis sets. The MP2 calculations considerably overestimated the attraction compared to the CCSD(T) ones. The MP2 correlation interaction energies, the differences between the HF and MP2 interaction energies, were 21-38% larger than the corresponding CCSD(T) ones. The MP4(SDQ) and CCSD calculations substantially underestimated the attraction compared to MP4(SDTQ) and CCSD(T), which indicated the importance of triple excitation. The estimated CCSD(T) interaction energies of the three dimers with reasonably large basis sets were - 1.74, - 2.50 and - 5.69 kcal/mol, respectively. (C) 2000 Elsevier Science B.V. All rights reserved.

引用

页码：547 / 554

页数：8