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Application of the many-body perturbation theory to normal saturated hydrocarbons in the localized representation

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Abstract

The second-order energy corrections are calculated for some normal saturated hydrocarbons by using the many body-perturbation theory (MBPT) based on localized orbitals. The correlation energies are expressed as the sum of contributions from virtual orbital pairs. We have found that these contributions are transferable and have interesting structural features: the trans-coplanar effects are relatively large. Partitioning the correlation energies according to the “order of neighbourhood” we have found that the zero order effects are the largest but the first and second neighbour contributions are also important.

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Authors and Affiliations

  1. Department of Theoretical Physics, József Attila University, Aradi Vértanúk tere 1, H-6720, Szeged, Hungary

    Ede Kapuy, Ferenc Bartha & Ferenc Bogár

  2. Quantum Theory Group, Physics Institute, Technical University, Budafoki út 8, H-1521, Budapest, Hungary

    Ede Kapuy & Cornelia Kozmutza

Authors
  1. Ede Kapuy
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  2. Ferenc Bartha
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  3. Ferenc Bogár
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  4. Cornelia Kozmutza
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Dedicated to Professor J. Koutecký on the occasion of his 65th birthday

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Kapuy, E., Bartha, F., Bogár, F. et al. Application of the many-body perturbation theory to normal saturated hydrocarbons in the localized representation. Theoret. Chim. Acta 72, 337–345 (1987). https://doi.org/10.1007/BF01192226

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  • DOI: https://doi.org/10.1007/BF01192226

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