Mixed-space approach for calculation of vibration-induced dipole-dipole interactions

Mixed-space approach for calculation of vibration-induced dipole-dipole interactions

By explicitly taking into account the effects of vibration-induced dipole-dipole interactions between periodic supercells, we derive an efficient formulation to calculate the phonon frequencies of an ionic crystal. We demonstrate that the vibration-induced dipole-dipole interactions lead to a constant contribution to the interatomic force constant in real space. It recovers the result of Cochra...

Dipole - Dipole Interactions of Charged - Magnetic Grains

Dipole-dipole interactions in nanoparticle superlattices.

Nanoparticles often self-assemble into hexagonal-close-packed (hcp) structures although it is predicted to be less stable than face-centered-cubic (fcc) packing in hard-sphere models. In addition to close-packed fcc and hcp superlattices, we observe formation of nonclose-packed simple-hexagonal (sh) superlattices of nearly spherical PbS, PbSe, and gamma-Fe2O3 nanocrystals. This surprisingly ric...

Effect of Induced Dipole-Induced Dipole Potential and the Size of Colliding Particles on Ion-Quadrupolar Molecule Collision Rate Constants

Classical trajectory (Monte Carlo) calculation is used to calculate collision rate constants of ion-quadrupolar molecule interactions for the H¯+C2H2 system. The method presented here takes into account the effect of the induced dipole-induced dipole potential on ion-quadrupolar molecule collision rate constants. It is also assumed that the colliding particles have a d...

Nonadiabatic Calculation of Dipole Moments

We review some of the few available nonadiabatic calculations of dipole moments. We show that those carried out in a laboratory–fixed set of coordinate axes are bound to fail and discuss the more reasonable ones in a molecule–fixed reference frame. For completeness we also describe the standard Born–Oppenheimer calculations of dipole moments. We briefly address the experimental estimation of di...