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Quantum Mechanical Calculations on Molecules Containing Positrons

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Fundamental World of Quantum Chemistry

Abstract

Supercomputers and multi—node computer clusters have started to offer cornputer power sufficient to undertake projects in the area of molecular structure calculations that a few years ago were not at all feasible. This particularly applies to very accurate calculations concerning small molecular systems in isolation. In recent years we have carried out development and implementation of methods allowing very accurate quantum mechanical calculations of ground and excited stationary states of molecule—positron systems without assuming the Born—Oppenheimer (BO) approximation regarding the separability of the nuclear, electronic, and positronic motions. In this review we describe the current progress in the area of positron—molecule calculations, we review our approach and show our recent non—BO calculations of the ground state of the e+LiH system, and we mention some of our future projects in this area.

The matter—antimatter interaction is an issue much debated in modern science. An understanding of the structure and chemistry of molecules and clusters containing positrons can reveal new ways in which matter—antimatter transformations can be accomplished and controlled. The application of computational tools to study positron molecules and to predict their structures and chemical behavior featured in this article may inspire new experimental research in the area. Of particular interest to us is the study of positron molecules in highly excited states without resorting to the clamped—nucleus model. The work may lead to discovery of long—lived positron bound states in polar molecules. This discovery may have important consequences in the development of molecular positron “storage” capabilities and also to our fundamental understanding of the positron chemistry.

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Authors and Affiliations

  1. Department of Chemistry, University of Arizona, Tucson, Arizona, 85721, USA

    Sergiy Bubin, Mauricio Cafiero & Ludwik Adamowicz

  2. Physical and Chemical Properties Division, Chemical Science and Technology Lab., National Institute of Standards and Technology, Gaithersburg, Maryland, 20899, USA

    Mauricio Cafiero

Authors
  1. Sergiy Bubin
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  2. Mauricio Cafiero
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  3. Ludwik Adamowicz
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Correspondence to Ludwik Adamowicz .

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Editors and Affiliations

  1. Uppsala University, Uppsala, Sweden

    Erkki J. Brändas

  2. Bogoliubov Institute for Theoretical Physics, Kiev, Ukraine

    Eugene S. Kryachko

  3. University of Leuven, Leuven, Belgium

    Eugene S. Kryachko

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Bubin, S., Cafiero, M., Adamowicz, L. (2004). Quantum Mechanical Calculations on Molecules Containing Positrons. In: Brändas, E.J., Kryachko, E.S. (eds) Fundamental World of Quantum Chemistry. Springer, Dordrecht. https://doi.org/10.1007/978-94-017-0448-9_22

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  • DOI: https://doi.org/10.1007/978-94-017-0448-9_22

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