Use of biorthogonal orbitals in calculation by perturbation of molecular interactions
- 1 November 1973
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 59 (9), 4637-4641
- https://doi.org/10.1063/1.1680674
Abstract
A Rayleigh‐Schrödinger type of perturbation expansion, using a partition of the Hamiltonian into non‐Hermitian parts, and biorthogonal orbitals, is developed to study excited molecular states. In particular an expansion of the molecular interactions is defined in which all intramolecular terms cancel exactly.Keywords
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