Knowledge Bank

The availability of supercomputers and sophisticated ab initio programs now permit detailed and reliable estimates of vibrational properties of large size molecules. In particular our efforts are concentrated on the ab initio vibrational normal coordinates and Raman optical activity (ROA). We will present the details of ab initio ROA calculations and a summary of other calculations we have carried our to date. D-glucose represents the largest system ever attempted for ab initio vibrational properties.