Spectroscopy of molecular crystals and crystallographic implications

In recent years, the correlation between crystallography and other branches of physical chemistry has received considerable attention. This interest arises from a substantial increase in the accuracy of experimental results and from very considerable advances in computing facilities and techniques. In particular, many results concerning crystallography and spectroscopy can usefully be compared, and one discipline can give substantial information to the other. For instance, the calculation of vibrational frequencies in molecular crystals, which is linked to the possibility of evaluating thermodynamic functions and temperature factors a priori, is becoming almost a routine operation; examples of such procedures are given.