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
Link To Document :
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