Near-degeneracy effects and efficiency of MBPT calculations of molecular properties. Polarizability curve of H2 |
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| Authors: | Geerd HF Diercksen Michal Jaszuński Andrzej J Sadlej |
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| Institution: | Max-Planck Institut für Physik, und Astrophysik, Institut für Astrophysik, D-8046 Garching near Munich, FRG;Department of Theoretical Chemistry, The University, Sheffield S3 7HF, UK;Chemical Centre, Physical Chemistry 2, University of Lund, S-22007 Lund 7, Sweden |
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| Abstract: | The polarizability curve of H2 is calculated by using the finite-field perturbation method. All self-consistency effects are accounted for at the HF level and many-body perturbation theory (MBPT) is used to evaluate the correlation contributions. Using a single HF determinant as a reference in MBPT calculations makes the near-degeneracy effects of essential importance on increasing the interatomic distance. Nevertheless, applying the MBPT scheme with appropriate fourth-order terms gives nearly exact values of both components of the polarizability tensor for interatomic distances up to ≈3.6 au. |
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