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Derivation and pilot application of a scheme for intermediate Hamiltonians in Fock space

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Abstract

A Fock space formulation of the intermediate Hamiltonian approach is derived by introducing shift operators in the equations determining effective Hamiltonians in Fock space. A non-hermitian intermediate Hamiltonian is constructed from the Fock space Bloch equation. An alternative derivation, based on a similarity transformation expression, is presented providing access to hermitian intermediate Hamiltonians. In a pilot application, the potential curves of the two lowest1∑ + g states of the H2 molecule are calculated demonstrating the applicability of the scheme.

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  1. Hemscheidt GmbH, Abteilung Industrie-Elektronik, Postfach 100269, W-5600, Wuppertal 1, Federal Republic of Germany

    S. Koch

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  1. S. Koch
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Koch, S. Derivation and pilot application of a scheme for intermediate Hamiltonians in Fock space. Theoret. Chim. Acta 81, 169–183 (1991). https://doi.org/10.1007/BF01126678

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  • DOI: https://doi.org/10.1007/BF01126678

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