Affiliation:
1. Departamento de Química Física Aplicada, Universidad Autónoma de Madrid, Madrid 28049, Spain
Abstract
In this paper, a method for calculating all the Hückel molecular orbitals (MO) of large (16.000 atoms) carbon zigzag nanotubes is presented. These MO have been obtained by combining the singular value decomposition (SVD), the Sylvester–Hadamard transform, and the theory of Hamiltonian–Symplectic matrices. Numerical diagonalization of hermitian matrices is reviewed and improved. A new, more advantageous, (tri-diagonal) algorithm is proposed and analyzed. The reactivity of the atoms is described by calculating their free valence indices.
Publisher
World Scientific Pub Co Pte Lt
Subject
Computational Theory and Mathematics,Physical and Theoretical Chemistry,Computer Science Applications
Cited by
2 articles.
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