Asphericity shifts fromab initiodensities compared with experimental results
Sybolt Harkema, B. J. M. Fransen, J. A. Romein, Dirk Feil · Acta Crystallographica Section A Foundations of Crystallography · 1996
CHARGE, SPIN AND MOMENTUM DENSITYapproach.This simulated energy surface is thus only dependent on the charge density.Preliminary calculations seem quite encouraging.This may be of interest for Molecular Dynamics, since such methods rely totally on the assumed energy surface.The method we propose is also quite adapted for critically reducing the number of leading conformational parameters in complex molecules.We also considered polarisation effects in fragments.For exemple, for simple molecules, we study the evolution of fragments when changing interatomic distances.Simple and general trends appear, that can be empirically modelled and related to polarisabilities or vibrational parameters.The method can be used either with theoretical or expelimental densities.PS.09.02.