Self-consistent field intermolecular orbital theory of the interaction between conjugated systems
- 1 February 1970
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 18 (2) , 233-247
- https://doi.org/10.1080/00268977000100251
Abstract
Self-consistent field molecular orbitals are used to describe two interacting conjugated molecules with overlapping p orbitals. Perturbation theory is used to determine intermolecular orbitals which could serve as starting point for a self-consistent field calculation for the composite system. The total interaction energy is obtained as an expansion in powers of the overlap Srr between interacting atomic orbitals and of the net electronic charge Δ qr on the atoms. The energy expression contains an important term for net charge interactions. Expressions are also obtained when one of the interacting molecules is excited. Configuration interaction is examined in this case and the behaviour of singlets and triplets compared.Keywords
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