Quantum states for quantum processes: A toy model for ammonia inversion spectra

Arteca, Gustavo A; Tapia, O

doi:10.1103/PHYSREVA.84.012115

Title: Quantum states for quantum processes: A toy model for ammonia inversion spectra

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Abstract

Chemical transformations are viewed here as quantum processes modulated by external fields, that is, as shifts in reactant to product amplitudes within a quantum state represented by a linear (coherent) superposition of electronuclear basis functions; their electronic quantum numbers identify the ''chemical species.'' This basis set can be mapped from attractors built from a unique electronic configurational space that is invariant with respect to the nuclear geometry. In turn, the quantum numbers that label these basis functions and the semiclassical potentials for the electronic attractors may be used to derive reaction coordinates to monitor progress as a function of the applied field. A generalization of Feynman's three-state model for the ammonia inversion process illustrates the scheme; to enforce symmetry for the entire inversion process model and ensure invariance with respect to nuclear configurations, the three attractors and their basis functions are computed with a grid of fixed floating Gaussian functions. The external-field modulation of the effective inversion barrier is discussed within this conceptual approach. This analysis brings the descriptions of chemical processes near modern technologies that employ molecules to encode information by means of confinement and external fields.

Authors:

Arteca, Gustavo A ^[1]; Tapia, O ^[2]

Departement de Chimie et Biochimie and Biomolecular Sciences Programme, Laurentian University, Ramsey Lake Road, Sudbury, Ontario, Canada P3E 2C6 (Canada)
Department of Physical Chemistry, Uppsala University, A ring ngstroemlaboratoriet, Box 259, S-751 05 Uppsala (Sweden)

Publication Date:: Fri Jul 15 00:00:00 EDT 2011

OSTI Identifier:: 22038598

Resource Type:: Journal Article

Journal Name:: Physical Review. A

Additional Journal Information:: Journal Volume: 84; Journal Issue: 1; Other Information: (c) 2011 American Institute of Physics; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 1050-2947

Country of Publication:: United States

Language:: English

Subject:: 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; AMMONIA; ATTRACTORS; GAUSS FUNCTION; MOLECULES; POTENTIALS; QUANTUM INFORMATION; QUANTUM NUMBERS; QUANTUM STATES; SEMICLASSICAL APPROXIMATION; SPECTRA

Citation Formats


                    Arteca, Gustavo A, Department of Physical Chemistry, Uppsala University, A ring ngstroemlaboratoriet, Box 259, S-751 05 Uppsala, and Tapia, O. Quantum states for quantum processes: A toy model for ammonia inversion spectra.  United States: N. p., 2011. 
        Web.  doi:10.1103/PHYSREVA.84.012115.

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                    Arteca, Gustavo A, Department of Physical Chemistry, Uppsala University, A ring ngstroemlaboratoriet, Box 259, S-751 05 Uppsala, & Tapia, O. Quantum states for quantum processes: A toy model for ammonia inversion spectra.  United States.  https://doi.org/10.1103/PHYSREVA.84.012115

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                    Arteca, Gustavo A, Department of Physical Chemistry, Uppsala University, A ring ngstroemlaboratoriet, Box 259, S-751 05 Uppsala, and Tapia, O. 2011.  
        "Quantum states for quantum processes: A toy model for ammonia inversion spectra".  United States.  https://doi.org/10.1103/PHYSREVA.84.012115.

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@article{osti_22038598,

  title        = {Quantum states for quantum processes: A toy model for ammonia inversion spectra},

  author       = {Arteca, Gustavo A and Department of Physical Chemistry, Uppsala University, A ring ngstroemlaboratoriet, Box 259, S-751 05 Uppsala and Tapia, O},

  abstractNote = {Chemical transformations are viewed here as quantum processes modulated by external fields, that is, as shifts in reactant to product amplitudes within a quantum state represented by a linear (coherent) superposition of electronuclear basis functions; their electronic quantum numbers identify the ''chemical species.'' This basis set can be mapped from attractors built from a unique electronic configurational space that is invariant with respect to the nuclear geometry. In turn, the quantum numbers that label these basis functions and the semiclassical potentials for the electronic attractors may be used to derive reaction coordinates to monitor progress as a function of the applied field. A generalization of Feynman's three-state model for the ammonia inversion process illustrates the scheme; to enforce symmetry for the entire inversion process model and ensure invariance with respect to nuclear configurations, the three attractors and their basis functions are computed with a grid of fixed floating Gaussian functions. The external-field modulation of the effective inversion barrier is discussed within this conceptual approach. This analysis brings the descriptions of chemical processes near modern technologies that employ molecules to encode information by means of confinement and external fields.},

  doi          = {10.1103/PHYSREVA.84.012115},

  url          = {https://www.osti.gov/biblio/22038598},
  journal      = {Physical Review. A},

  issn         = {1050-2947},

  number       = 1,

  volume       = 84,

  place        = {United States},

  year         = {Fri Jul 15 00:00:00 EDT 2011},

  month        = {Fri Jul 15 00:00:00 EDT 2011}

}

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