Computational models of crystals
Abstract
Two general ways in which computational models of crystals (phenylnapthalenes, diopside) can be used to extend the information available from experiments are discussed. The calculation of intramolecular potentials and the geometry of isolated molecules from observed crystal structures provides knowledge which is presently unavailable from other sources. The extrapolation of crystal structures and properties to high pressures should provide a guide for experiments which are only just beginning to be undertaken.
- Publication:
-
Presented at the Intern. Summer School on Crystalographic Computing
- Pub Date:
- 1984
- Bibcode:
- 1984crco.conf.....B
- Keywords:
-
- Computation;
- Crystal Structure;
- Crystals;
- Mathematical Models;
- High Pressure;
- Molecules;
- Pressure Dependence;
- Solid-State Physics