Chemical Physics Letters, Vol.343, No.3-4, 339-344, 2001
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 representation algorithm there are action-angle variables that can substitute for these quantities. Hence, one has an alternative algorithm to the one-electron MO method, the classical coset approach. The extension to the multi-site system is formulated which lays the foundation for possible applications. The system of one electron in a linear lattice with random site energies is shown mimicking the Anderson localization.