AB-INITIO ELECTRONIC-STRUCTURE STUDIES IN MOLECULAR-SPECTROSCOPY AND CHEMICAL THERMODYNAMICS

This article provides an overview of the principal computational appro aches to the electronic structure of molecules and their applications in the areas of spectroscopy and thermodynamics. The emphasis is on te chniques that include electron correlation to a high level with extend ed basis sets. Applications in spectroscopy include radiative lifetime s, electronic state separations, and identification of new band system s. Applications in thermodynamics are focused on C-H, O-H, metal-oxyge n, and metal ion-rare-gas binding energies. Future developments of com putational methods and methods of exploiting new computer hardware are expected to significantly extend the range of systems that can be tre ated reliably.