An alternative classical approach to the one-electron molecular orbital theory: the coset representation

Electronic populations and signs of the linear combination coefficients in the one-electron molecular orbital (MO) theory are interpreted classically as the analogs of action-angle variables. It is shown that in the coset rep resentation algorithm there are action-angle variables that can substitute for these quantities. Hence, one has an alternative algorithm to the one-el ectron MO method, the classical coset approach. The extension to the multi- site system is formulated which lays the foundation for possible applicatio ns. The system of one electron in a linear lattice with random site energie s is shown mimicking the Anderson localization. (C) 2001 Elsevier Science B .V. All rights reserved.