Energy profile of the interconversion path between T-shape and slipped-parallel benzene dimers
10.1063/1.1523057
Crossref journal-article
AIP Publishing
The Journal of Chemical Physics (317)
Abstract

The energy profile of the interconversion path between the T-shape and slipped-parallel dimers has been studied by high level ab initio calculations. The CCSD(T) (coupled cluster calculation with single and double substitutions with noniterative triple excitations) interaction energy at the basis set limit has been estimated from the MP2 (the second-order Møller–Plesset calculation) interaction energy near the basis set limit and the CCSD(T) correction term using the 6-311G* basis set. The calculated CCSD(T) level energy profile has shown that the potential is very flat and the interconversion barrier height is very small (around 0.2 kcal/mol). The MP2 calculations using large basis sets near the basis set limit considerably overestimate the attraction of the slipped-parallel dimer, which indicates the importance of higher level electron correlation correction for studying the potential energy surface of the benzene dimer.

Bibliography

Tsuzuki, S., Uchimaru, T., Sugawara, K., & Mikami, M. (2002). Energy profile of the interconversion path between T-shape and slipped-parallel benzene dimers. The Journal of Chemical Physics, 117(24), 11216–11221.

Authors 4
  1. Seiji Tsuzuki (first)
  2. Tadafumi Uchimaru (additional)
  3. Ko-ichi Sugawara (additional)
  4. Masuhiro Mikami (additional)
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Dates
Type When
Created 22 years, 8 months ago (Dec. 12, 2002, 11:41 a.m.)
Deposited 1 year, 6 months ago (Feb. 11, 2024, 5:33 a.m.)
Indexed 2 months ago (June 27, 2025, 12:06 p.m.)
Issued 22 years, 8 months ago (Dec. 22, 2002)
Published 22 years, 8 months ago (Dec. 22, 2002)
Published Print 22 years, 8 months ago (Dec. 22, 2002)
Funders 0

None

@article{Tsuzuki_2002, title={Energy profile of the interconversion path between T-shape and slipped-parallel benzene dimers}, volume={117}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1523057}, DOI={10.1063/1.1523057}, number={24}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Tsuzuki, Seiji and Uchimaru, Tadafumi and Sugawara, Ko-ichi and Mikami, Masuhiro}, year={2002}, month=dec, pages={11216–11221} }