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• W2079428552 abstract "The first excited state (S1) intermolecular potential energy surface for the p-difluorobenzene−Ar van der Waals complex is evaluated using the coupled-cluster method and the augmented correlation consistent polarized valence double-ζ basis set extended with a set of 3s3p2d1f1g midbond functions. In order to calculate the S1 interaction energies we use the ground state surface evaluated with the same basis set and the coupled-cluster singles and doubles [CCSD] including connected triple excitations [CCSD(T)] model, and interaction and excitation energies evaluated at the CCSD level. The surface minima are characterized by the Ar atom located above and below the p-difluorobenzene center of mass at a distance of 3.4736 Å. The corresponding interaction energy is −435.233 cm-1. The surface is used in the evaluation of the intermolecular level structure of the complex." @default.
• W2079428552 created "2016-06-24" @default.
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• W2079428552 date "2006-11-18" @default.
• W2079428552 modified "2023-09-25" @default.
• W2079428552 title "The <i>p</i>-Difluorobenzene−Argon S₁ Excited State Intermolecular Potential Energy Surface" @default.
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• W2079428552 doi "https://doi.org/10.1021/jp064897j" @default.
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