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arXiv:2508.02597 · The Journal of Chemical Physics

Molecular processes as quantum information resources

Saikat Sur, Pritam Chattopadhyay, Gershon Kurizki

Published Aug 1, 2025• 1 citation
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Abstract

In this contribution to Abraham Nitzan's Festschrift, we present a perspective of theoretical research over the years that has pointed to the potential of molecular processes to act as quantum information resources. Under appropriate control, homonuclear dimer (diatom) dissociation (half-collision) and the inverse process of atom-pair collisions are shown to reveal translational (EPR-like) entanglement that enables molecular wave packet teleportation. When such processes involve electronic-state excitation of the diatom, the fluorescence following dissociation can serve as an entanglement witness that unravels the molecular-state characteristics and evolution. Such entangling processes can also exhibit anomalous quantum thermodynamic features, particularly temperature enhancement of a cavity field that interacts with dissociated entangled diatoms.

DOI
10.1063/5.0272970

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In this contribution to Abraham Nitzan's Festschrift, we present a perspective of theoretical research over the years that has pointed to the potential of molecular processes to act as quantum information resources. Under appropriate control, homonuclear dimer (diatom) dissociation (half-collision) and the inverse process of atom-pair collisions are shown to reveal translational (EPR-like) entanglement that enables molecular wave packet teleportation. When such processes involve electronic-state excitation of the diatom, the fluorescence following dissociation can serve as an entanglement witness that unravels the molecular-state characteristics and evolution. Such entangling processes can also exhibit anomalous quantum thermodynamic features, particularly temperature enhancement of a cavity field that interacts with dissociated entangled diatoms.
To date, the translationally-entangled state originally proposed by Einstein, Podolsky and Rosen (EPR) in 1935 has not been experimentally realized for massive particles. Opatrný and Kurizki [Phys. Rev. Lett.86, 3180 (2000)] have suggested the creation of a position- and momentum-correlated, i.e., translationally-entangled, pair of particles approximating the EPR state by dissociation of cold diatomic molecules, and further manipulation of the EPR pair effecting matter-wave teleportation. Here we aim at setting the principles of and quantifying translational entanglement by collisions and half-collisions. In collisions, the resonance width s and the initial phase-space distributions are shown to determine the degree of post-collisional momentum entanglement. Half-collisions (dissociation) are shown to yield different types of approximate EPR states. We analyse a feasible realization of translational EPR entanglement and teleportation via cold-molecule Raman dissociation and subsequent collisions, resolving both practical and conceptual difficulties it has faced so far: How to avoid entanglement loss due to the wavepacket spreading of the dissociation fragments? How to measure both position and momentum correlations of the dissociation fragments with sufficient accuracy to verify their EPR correlations? How to reliably perform two-particle (Bell) position and momentum measurements on one of the fragments and the wavepacket to be teleported?
Quantum Information Theory is a new field with potential implications for the conceptual foundations of Quantum Mechanics through density matrices. In particular, information entropies in Hilbert space representation are highly advantageous in contrast with the ones in phase space representation since they can be easily calculated for large systems. In this work, novel von Neumann conditional, mutual, and joint entropies are employed to analyze the dissociation process of small molecules, Cl2 and HCl, by using the spectral decomposition of the first reduced density matrix in natural atomic orbital-based representation which allows us to assure rotational invariance, N- and v-representability in the Atoms-in-Molecules (AIM) scheme. Quantum information entropies permit to analyze the dissociation process through quantum mechanics concepts such as electron correlation and entanglement, showing interesting critical points which are not present in the energy profile, such as charge depletion and accumulation, along with bond breaking regions.
Here we aim at setting the principles of and quantifying translational entanglement by collisions and half-collisions. In collisions, the resonance width s and the initial phase-space distributions are shown to determine the degree of post-collisional momentum entanglement. Half-collisions (dissociation) are shown to yield different types of approximate EPR states. We analyse a feasible realization of translational EPR entanglement and teleportation via cold-molecule Raman dissociation and subsequent collisions, resolving both practical and conceptual difficulties it has faced so far.
The impediment towards the successful development of the field of quantum information (QI) is decoherence , i.e., the loss of entanglement by the effect of the environment on the systems of interest. An important challenge is that of QI engineering, by entanglement and decoherence control, in complex systems, such as unimolecular and bimolecular systems, that can simultaneously handle large amounts of QI. Progress towards this goal can be achieved by: (a) decay modification and decoherence suppression in molecules, using laser-induced phase and amplitude modulation of rovibrational levels and inter-mode couplings; (b) transfer of internal-translational entanglement and teleportation of wavepackets via molecular dissociation and collisions.
The accurate calculation of the (differential) correlation energy is central to the quantum chemical description of bond-formation and bond-dissociation processes. In order to estimate the quality of single- and multireference approaches for this purpose, various diagnostic tools have been developed. In this work, we elaborate on our previous observation [J. Phys. Chem. Lett.2012, 3, 3129] that one- and two-orbital-based entanglement measures provide quantitative means for the assessment and classification of electron correlation effects among molecular orbitals. The dissociation behavior of some prototypical diatomic molecules features all types of correlation effects relevant for chemical bonding. We demonstrate that our entanglement analysis is convenient to dissect these electron correlation effects and to provide a conceptual understanding of bond-forming and bond-breaking processes from the point of view of quantum information theory.