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Constructing quantum mechanical models starting from diabatic schemes: Quantum states for simulations bond break/formation—I. Feshbach-like quantum states and electronuclear wave functions

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Abstract

A quantum description adapted to scrutinize chemical reaction mechanisms obtains by implementing an electronuclear separation via quantum numbers method; truly diabatic base states obtain that sustain quantum states expressed as linear superpositions. A proto-type bond breaking/formation case: \({H_{2}^{+}\Leftrightarrow H(1s)+H^{+}}\) test possibilities via mathematical modeling. Asymptotic states \({({\vert}{H}\rangle\otimes{\vert}{H}^{+}\rangle}\) and \({({\vert}{H}^{+}\rangle\otimes{\vert}{H}\rangle)}\) and basis states for quantized electromagnetic radiation complete the model; Feshbach-resonance-like quantum states obtain that play pivotal roles gating association/dissociation processes. A fixed grid of floating Gaussian orbitals permits actual computations compatible with this method. The information therefrom gleaned is used to construct model Hamiltonians easily adaptable to second quantization formalisms. Theoretical developments and non-routine computations results can directly be related to experiment.

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Authors and Affiliations

  1. Département de Chimie et Biochimie & Biomolecular Sciences Programme, Laurentian University, Ramsey Lake Road, Sudbury, ON, P3E 2C6, Canada

    Gustavo A. Arteca

  2. Department of Physical and Analytical Chemistry, Uppsala University, Box 259, 751 05, Uppsala, Sweden

    Gustavo A. Arteca & O. Tapia

  3. Departament de Química Física, Universitat de València, Dr. Moliner 50, 46100, Burjassot, Valencia, Spain

    Josep M. Aulló & O. Tapia

Authors
  1. Gustavo A. Arteca
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  2. Josep M. Aulló
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  3. O. Tapia
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Correspondence to O. Tapia.

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Arteca, G.A., Aulló, J.M. & Tapia, O. Constructing quantum mechanical models starting from diabatic schemes: Quantum states for simulations bond break/formation—I. Feshbach-like quantum states and electronuclear wave functions. J Math Chem 50, 949–970 (2012). https://doi.org/10.1007/s10910-011-9942-0

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  • DOI: https://doi.org/10.1007/s10910-011-9942-0

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