Title of article
An alternative classical approach to the one-electron molecular orbital theory: the coset representation
Author/Authors
Wu، نويسنده , , Guozhen، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2001
Pages
6
From page
339
To page
344
Abstract
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.
Journal title
Chemical Physics Letters
Serial Year
2001
Journal title
Chemical Physics Letters
Record number
1777016
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