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Factorization of the Hückel Hamiltonian Matrix for Highly Symmetrical Molecules

Chungen Liu ; Department of Chemistry, Center for ASSTM, Nanjing University, Nanjing, 210093, China
Yihan Shao ; Department of Chemistry, Center for ASSTM, Nanjing University, Nanjing, 210093, China
Yuansheng Jiang ; Department of Chemistry, Center for ASSTM, Nanjing University, Nanjing, 210093, China

Sažetak

A simple approach to the group-theoretical factorizing of the
Hamiltonian matrix of highly symmetrical molecules is presented.
This approach, which is based on the Lanczos method, requires only a symmetry-adapted linear combination (SALC) for each category of irreducible representation (IR) of the molecular point-group, while it reduces the size of the problem by more than one order of magnitude. We demonstrate the treatment by applying it to the study of electronic structures of the Goldberg type-II fullerenes, Cgo, C1go, C320, C50o and Cggo within the Hückel tight-binding framework. The results, in terms of the factor characteristic polynomial (or the subspectrum) for each category of irreducible representation, are presented for these giant molecules.

Ključne riječi

Hrčak ID:

135953

URI

https://hrcak.srce.hr/135953

Datum izdavanja:

4.3.1996.

Posjeta: 578 *