INFORMATION ENERGY AND INFORMATION TEMPERATURE FOR MOLECULAR SYSTEMS

Costinel Lepădatu and Emilia Nitulescu

Faculty of Pharmacy, University of Medicine and Pharmacy, Bulevard Maresal I. Antonescu, 94, Craiova, Romania

Abstract

The information energy and information temperature are proposed as new quantum descriptors for the characterization of molecular systems. Ab initio and semiempirical (PM3) procedures are used to create molecular probability fields on which the aforementioned information quantities are applied. The connection with other structural descriptors is discussed in the case of linear condensed aromatic rings and linear hydrocarbons with alternate double bonds.