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Adiabatic Calculations Using Explicitly Correlated Wave Functions

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Explicitly Correlated Wave Functions in Chemistry and Physics

Part of the book series: Progress in Theoretical Chemistry and Physics ((PTCP,volume 13))

Abstract

All previous chapters were concerned with the solution of the electronic Schrödinger equation. As it was shown, very accurate energies can be obtained using EC wave functions. Energies calculated from the electronic Schrödinger equation can then be used as the potential for solving the rotation-vibration problem of a molecule. This procedure (the Born-Oppenheimer, BO, approximation) neglects the coupling between the nuclear and electronic movements. It can be taken care of, in the lowest order, by adding a term called the adiabatic correction to the electronic potential. The fully nonadiabatic (all-particle) approach is much more difficult and has only been applied in a handful of quantum molecular calculations of small systems.

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Author information

Authors and Affiliations

  1. Quantum Chemistry Group, Department of Chemistry, A. Mickiewicz University, Grunwaldzka 6, 60-780, Poznań, Poland

    Jacek Rychlewski

  2. Institute of Bioorganic Chemistry, Polish Academy of Sciences, Noskowskiego 12/14, 61-704, Poznań, Poland

    Jacek Rychlewski

  3. Department of Physics and Astronomy, University of Delaware, Newark, DE, 19716, USA

    Wojciech Cencek

Authors
  1. Jacek Rychlewski
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  2. Wojciech Cencek
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Editor information

Editors and Affiliations

  1. Institute of Bioorganic Chemistry PAN, Adam Mickiewicz University in Poznań, Poznań, Poland

    Jacek Rychlewski

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Rychlewski, J., Cencek, W. (2003). Adiabatic Calculations Using Explicitly Correlated Wave Functions. In: Rychlewski, J. (eds) Explicitly Correlated Wave Functions in Chemistry and Physics. Progress in Theoretical Chemistry and Physics, vol 13. Springer, Dordrecht. https://doi.org/10.1007/978-94-017-0313-0_5

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  • DOI: https://doi.org/10.1007/978-94-017-0313-0_5

  • Publisher Name: Springer, Dordrecht

  • Print ISBN: 978-90-481-6448-6

  • Online ISBN: 978-94-017-0313-0

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