Zur Invarianz in der LCAO MO Theorie

Fischer, Herbert; Kollmar, Herbert

doi:10.1007/BF00527554

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Zur Invarianz in der LCAO MO Theorie

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Fischer, Herbert
Max Planck Institute for Medical Research, Max Planck Society;

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Kollmar, Herbert
Max Planck Institute for Medical Research, Max Planck Society;

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Citation

Fischer, H., & Kollmar, H. (1968). Zur Invarianz in der LCAO MO Theorie. Theoretica Chimica Acta, 12(4), 344-348. doi:10.1007/BF00527554.

Cite as: https://hdl.handle.net/11858/00-001M-0000-002D-566E-F

Abstract

The invariance of semiempirical MO theories with respect to transformations of the AO basis set is reconsidered using the concept of equivalent bases. The consequences of invariance requirements for π theories are investigated. Using an invariant formulation of HMO theory an interesting relationship between cumulenes and (Möbius)-cyclopolyenes can be demonstrated.