Comment on “Communication: Benzene dimer—The free energy landscape” [J. Chem. Phys. 139, 201102 (2013)] | Zendy

Ad van der Avoird | Zendy; Rafał Podeszwa | Zendy; Bernd Ensing | Zendy; Krzysztof Szalewicz | Zendy

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Comment on “Communication: Benzene dimer—The free energy landscape” [J. Chem. Phys. 139, 201102 (2013)]

Author(s) -

Ad van der Avoird,

Rafał Podeszwa,

Bernd Ensing,

Krzysztof Szalewicz

Publication year - 2014

Publication title -

the journal of chemical physics

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.071

H-Index - 357

eISSN - 1089-7690

pISSN - 0021-9606

DOI - 10.1063/1.4882015

Subject(s) - dimer , benzene , energy landscape , entropy (arrow of time) , statistical physics , computational chemistry , theoretical physics , quantum mechanics , physics , chemistry , thermodynamics , organic chemistry

It is shown that the conclusion of the Communication in A. K. Tummanapelli and S. Vasudevan, J. Chem. Phys.139, 201102 (2013) that the T-shaped structure of the benzene dimer is strongly stabilized with respect to the competing parallel displaced structure by entropy effects is unjustified. Possible clues are given why the calculations that gave rise to this conclusion produced unphysical results.

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