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Structure and bonding of ArClF: Intermolecular potential surface
Author(s) -
Prosmiti Rita,
Villarreal Pablo,
DelgadoBarrio Gerardo
Publication year - 2004
Publication title -
israel journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.908
H-Index - 54
eISSN - 1869-5868
pISSN - 0021-2148
DOI - 10.1560/kkrp-xqkm-hfe0-9tpa
Subject(s) - chemistry , intermolecular force , basis set , dissociation (chemistry) , coupled cluster , ground state , maxima and minima , excitation , molecular physics , atomic physics , computational chemistry , molecule , density functional theory , quantum mechanics , physics , mathematical analysis , mathematics , organic chemistry
The ground‐state potential surface of the Ar‐ClF complex is determined by restricted coupled‐cluster with single and double excitations and a noniterative perturbation treatment of triple excitation (RCCSD(T)) calculations, using augmented correlation consistent basis sets supplemented with an additional set of midbond functions. Three local minima are found for the Ar‐ClF, which correspond to linear Ar‐Cl‐F and Ar‐F‐Cl configurations and a near T‐shaped structure. The well depths and the equilibrium distances are 283.62 cm −1 at 3.84 Å and 128.96 cm −1 at 4.31 Å for the linear ones and 173.13 cm −1 at 3.58 Å for the one at θ = 107.5°. Bound‐state calculations are carried out and the linear Ar‐Cl‐F structure is found to be the most stable one, in accordance with the experiment. Dissociation energies, intermolecular distances, and vibrational frequencies are computed and compared with available experimental data.