The measurement of infrared spectra with digitally recording spectrophotometers

INTRODUCTION Before proceeding to our main topic, I want first to discuss the impact of the electronic computer on molecular spectroscopy. This is not intended to suggest that the use of a computer is an innovation in spectroscopic research. Many in this audience have employed electronic computers for several years to aid in the evaluation of molecular force fields, to calculate normal coordinates of the vibrations of polyatomic molecules, and to compute molecular energy levels by quantum mechanical methods. Until recently, however, the necessary computing facilities could be found only in a few specially equipped laboratories. In the two years that have passed since the Copenhagen Congress we have witnessed an explosive expansion in the availability of large electronic computers so that it is fast becoming the accepted practice to have extensive computation facilities as part of the standard services of the spectroscopy laboratory. Molecular spectroscopists use electronic computers in three distinct ways: (i) For data acquisition (ii) For data storage and retrieval (iii) For data analysis and interpretation arid it is convenient to consider these separately.