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Article Dans Une Revue Chemical Physics Letters Année : 2005

Existence of weakly bound states for metal-benzene molecules confirmed from a long-range model

Résumé

A long-range model adding a repulsive term from SCF calculations and an attractive term from dispersion evaluated in an oblate spheroidal formalism is proposed for the interaction energy between a transition metal atom and a benzene molecule. An analytical form is derived for the total energy of MC[6]H[6] complexes versus the distance R between M and the benzene center of mass. Ground state weakly bound (D[e] ∼ 200-600 K) at long range (R[e] ∼ 4-4.5 A) are obtained for the three systems ScC[6]H[6], VC[6]H[6] and NiC[6]H[6], confirming the first evidence of these structures previously pointed out from both electric dipole measurements and CASSCF-MRCI calculations.

Dates et versions

hal-00143854 , version 1 (27-04-2007)

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Citer

M. Aubert-Frecon, Franck Rabilloud, Abdul-Rahman Allouche, D. Rayane, R. Antoine, et al.. Existence of weakly bound states for metal-benzene molecules confirmed from a long-range model. Chemical Physics Letters, 2005, 405 (4-6), pp.422-424. ⟨10.1016/j.cplett.2005.02.071⟩. ⟨hal-00143854⟩
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