화학공학소재연구정보센터
Journal of Physical Chemistry B, Vol.120, No.8, 1788-1792, 2016
Theoretical Characterization of the Minimum-Energy Structure of (SF6)(2)
MP2 and symmetry-adapted perturbation theory calculations are used in conjunction with the aug-cc-pVQZ basis set to characterize the SF6 dimer. Both theoretical methods predict the global minimum structure to be of C-2 symmetry, lying 0.07-0.16 kJ/mol below a C-2h saddle point structure, which, in turn, is predicted to lie energetically 0.4-0.5 kJ/mol below the lowest-energy D-2d structure. This is in contrast with IR spectroscopic studies that infer an equilibrium D-2d structure. It is proposed that the inclusion of vibrational zero point motion gives an averaged structure of D-2d symmetry.