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Chinese Journal of Chemical Physics

Dynamics of Tripartite Entanglement and Intramolecular Energy in Symmetric Trimer Molecule

Di Yi, Xing-lin Jian, Xi-Wen Hou

Published Apr 1, 2016• 0 citations
Publisher

Abstract

The dynamics of tripartite entanglement and intramolecular energy for one harmonic- and two anharmonic-vibrational modes in a symmetric trimer molecule is studied for various initial states, where the entanglement is quantified in terms of concurrence and the interacting energy among three modes is calculated to establish a link between entanglement and energy. It is shown that the concurrence and the interacting energy behave dominantly positive correlation for the localized state in the anharmonic-vibrational mode, while they are dominantly anti-correlated for the localized state in the harmonic-vibrational mode. The relation between bipartite entanglement and the energy in a subsystem is discussed as well. Those are useful for quantum computing and quantum information in high dimensional states prepared in polyatomic molecules.

DOI
10.1063/1674-0068/29/cjcp1507148

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The dynamics of quantum entropy, energy, and entanglement is studied for various initial states in an important spectroscopic Hamiltonian of bent triatomic molecules H2O, D2O, and H2S. The total quantum correlation is quantified in terms of the mutual information and the entanglement by the concurrence borrowed from the theory of quantum information. The Pauli entropy and the intramolecular energy usually used in the theory of molecules are calculated to establish a possible relationship between both theories. Sections of two quantities among these four quantities are introduced to visualize such relationship. Analytic and numerical simulations demonstrate that if an initial state is taken to be the stretch- or the bend-vibrationally localized state, the mutual information, the Pauli entropy, and the concurrence are dominant-positively correlated while they are dominantly anti-correlated with the interacting energy among three anharmonic vibrational modes. In particular, such correlation is more distinct for the localized state with high excitations in the bending mode. The nice quasi-periodicity of those quantities in D2O molecule reveals that this molecule prepared in the localized state in the stretching or the bending mode can be more appreciated for molecular quantum computation. However, the dynamical correlations of those quantities behave irregularly for the dislocalized states. Moreover, the hierarchy of the mutual information and the Pauli entropy is explicitly proved. Quantum entropy and energy in every vibrational mode are investigated. Thereby, the relation between bipartite and tripartite entanglements is discussed as well. Those are useful for the understanding of quantum correlations in high-dimensional states in polyatomic molecules from quantum information and intramolecular dynamics.
In the present study, the dynamical behaviors of tripartite entanglement of vibrations in triatomic molecules are studied based on the Lie algebraic models of molecules. The dynamical behaviors of tripartite entanglement of the local mode molecule H2O and normal mode molecule NO2 are comparatively studied for different initial states by employing the general concurrence. Our results show that the dynamics of tripartite entanglement are relied on the dynamics of intramolecular energy distribution. The local mode molecule is more suitable to construct the tripartite entangled states. Also, the greater degree of tripartite entanglement can be obtained if the stretching vibration is first excited. These results shed new light on the understanding of quantum multipartite entanglement of vibrations in the polyatomic molecules.
The dynamics of quantum entanglement described by the von Neumann entropy is studied for the localized states of Fermi-resonance coupling vibrations in molecule CS2, where the interacting energy between the stretching and the bending modes is considered to establish a connection between entanglement and energy. It is shown that entanglement reveals dominant anti-correlation with the interacting energy for the stretch-localized state, while that exhibits dominantly positive correlation for the bend-localized state. The entanglement and the energy for the dislocalized states are discussed as well. Those are useful for molecular quantum computing and quantum information in high dimensional states.
The intramolecular energy transfer, dynamical entanglement of vibrations, and decoherence process in triatomic molecular systems are studied. The benchmark molecules of H2S{\mathrm{H}}_{2}\mathrm{S}H2​S, NO2{\mathrm{NO}}_{2}NO2​, and O3{\mathrm{O}}_{3}O3​ are sampled to investigate the intramolecular energy transfer and dynamical entanglement of stretching-stretching vibrational modes in triatomic molecular systems by restricting the bending vibration to its ground state. The comparative study is applied to explore the dynamical differences of initial local-mode and normal-mode characteristic states. Also, the decoherence process of the stretching-stretching qubits system caused by the bending vibration is discussed.
We study the dynamical entanglement of vibrations, intramolecular energy transfer and coherence properties in triatomic molecular systems based on discrete self-trapping theory. O 3 and SO 2 samples are employed as typical local-mode (LM) and normal-mode molecules, respectively. It is demonstrated that the LM molecule prepared in a LM characteristic state is much more suitable to realize quantum computation. In addition, by introducing a section of entanglement and energy transfer, we investigate the relationship between the two quantities generally. The dynamics between entanglement and energy transfer can reveal a good synchronism under some conditions. Moreover, the intramolecular coherence properties presented by the coherence visibility are discussed in some cases.