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arXiv:1410.8771

Quantum Matter-Photonics Framework: Analyses of Chemical Conversion Processes

O. Tapia

Published Oct 29, 2014• 0 citations
arXivHTMLPDF

Abstract

A quantum Matter-Photonics framework is adapted to help scrutinize chemical reaction mechanisms and used to explore a process mapped from chemical tree topological model. The chemical concept of bond knitting/breaking is reformulated via partitioned base sets leading to an abstract and general quantum presentation. Pivotal roles are assigned to entanglement, coherence,de-coherence and Feshbach resonance quantum states that permit apprehend gating states in conversion processes. A view from above in the state energy eigenvalue ladder, belonging to full system spectra complement the standard view from ground state. A full quantum physical view supporting chemical change obtains.

DOI
10.48550/arxiv.1410.8771

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A quantum Matter-Photonics framework is adapted to help scrutinize chemical reaction mechanisms and used to explore a process mapped from chemical tree topological model. The chemical concept of bond knitting/breaking is reformulated via partitioned base sets leading to an abstract and general quantum presentation. Pivotal roles are assigned to entanglement, coherence,de-coherence and Feshbach resonance quantum states that permit apprehend gating states in conversion processes. A view from above in the state energy eigenvalue ladder, belonging to full system spectra complement the standard view from ground state. A full quantum physical view supporting chemical change obtains.
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The water molecule and a hydrogenic abstraction reaction are used to explore in detail some quantum entanglement features of chemical interest. We illustrate that the energetic and quantum-information approaches are necessary for a full understanding of both the geometry of the quantum probability density of molecular systems and the evolution of a chemical reaction. The energy and entanglement hypersurfaces and contour maps of these two models show different phenomena. The energy ones reveal the well-known stable geometry of the models, whereas the entanglement ones grasp the chemical capability to transform from one state system to a new one. In the water molecule the chemical reactivity is witnessed through quantum entanglement as a local minimum indicating the bond cleavage in the dissociation process of the molecule. Finally, quantum entanglement is also useful as a chemical reactivity descriptor by detecting the transition state along the intrinsic reaction path in the hypersurface of the hydrogenic abstraction reaction corresponding to a maximally entangled state.
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We address basic questions concerning the atomistic-level description of “chemical” materials and their “changes” in the framework of current quantum mechanical understanding of natural phenomena. In this framework, we show how modern quantum chemical analysis of chemical reaction mechanisms, based on Fukui’s intrinsic reaction coordinate (IRC) and the Pauling-like bond order descriptors of natural resonance theory (NRT), can serve to resolve the logical paradoxes of Schrödinger’s cat and Wigner’s “impossibility of life” proof in common-sense manner.
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.