화학공학소재연구정보센터
Chemical Physics Letters, Vol.405, No.4-6, 422-424, 2005
Existence of weakly bound states for metal-benzene molecules confirmed from a long-range model
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 MC6H6 Complexes versus the distance R between M and the benzene center of mass. Ground state weakly bound (D-e similar to 200-600 K) at long range (R-e similar to 4-4.5 angstrom) are obtained for the three systems SCC6H6, VC6H6 and NiC6H6, confirming the first evidence of these structures previously pointed out from both electric dipole measurements and CASSCF-MRCI calculations. (c) 2005 Elsevier B.V. All rights reserved.