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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
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Physical Chemistry.
2012 (English)In: Journal of Mathematical Chemistry, ISSN 0259-9791, E-ISSN 1572-8897, Vol. 50, no 4, 949-970 p.Article in journal (Refereed) Published
Abstract [en]

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(+) double left right arrow H(1s) + H+ test possibilities via mathematical modeling. Asymptotic states (vertical bar H > circle times vertical bar H+>) and (vertical bar H+> circle times vertical bar H >) 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.

Place, publisher, year, edition, pages
2012. Vol. 50, no 4, 949-970 p.
Keyword [en]
Feshbach states, Quantum states for chemical processes, Entanglements and reaction mechanisms, Floating Gaussian grid algorithm
National Category
Chemical Sciences
URN: urn:nbn:se:uu:diva-175217DOI: 10.1007/s10910-011-9942-0ISI: 000303891200023OAI: oai:DiVA.org:uu-175217DiVA: diva2:530929
Available from: 2012-06-05 Created: 2012-06-04 Last updated: 2012-06-05Bibliographically approved

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