Rσ diagonalization: application to CnHn systems
DOI:
https://doi.org/10.26534/kimika.v12i1.59-64Keywords:
diagonalization method, CnHn systemsAbstract
The application to the CnHn system entailed the crucial task of transforming the calculated eigenvectors to the symmetry adapted molecular orbitals. Absent this step, one could be in a quandary to interpret the varying orbital coefficients generated by the three methods. Moreover, the application provides a good example of that well-known property regarding eigenfunctions belonging to degenerate eigenvalues. And while group theory may be used to generate symmetry-adapted orbitals for the other macrocyclic systems, it can be a lengthy exercise requiring the construction of the character tables for the rotational subgroups. In this case, algorithms such as those employed in this paper may be considered as useful alternatives.
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Llaguno, C. T. (1996). Rσ diagonalization: application to CnHn systems. KIMIKA, 12(1), 59–64. https://doi.org/10.26534/kimika.v12i1.59-64
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Chemistry Education
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