Challenges
Datasets
Workspaces
Papers
Discussions
Leaderboard
Log inSign up
Challenges
Datasets
Workspaces
Papers
Discussions
Leaderboard
Blog
Job Board
Q3AS

© 2026 Aqora Quantum S.A.S.

TermsPrivacyLegal Notice

International Journal of Quantum Chemistry

Decoherence of intramolecular vibrational entanglement in polyatomic molecules

K. Mishima, Koichi Yamashita

Published Jan 1, 2009• 8 citations
Publisher

Abstract

Abstract The decoherence is one of the most crucial obstacles for quantum computing, entanglement, and quantum information science, as, for example, the quantum computing is usually processed in pure state. Therefore, from the chemical interest, it is very important to investigate one of the most important decoherence mechanisms of molecules, intramolecular vibrational redistribution (IVR), from the viewpoint of quantum computing and entanglement in detail. We have found that the molecules well described by local mode picture is more suitable to maintain coherence than those well described by normal mode picture for quantum computing if the vibrational modes of polyatomic molecules are utilized for qubits. A representative light–heavy–light molecule that can be well described by local mode picture, water molecule (H2O), is adopted for calculation examples and discussion. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2009

DOI
10.1002/qua.21984

Related papers

Intramolecular energy transfer, entanglement, and decoherence in molecular systems

Liang-Jun Zhai, Yujun Zheng

The intramolecular energy transfer, dynamical entanglement of vibrations, and decoherence process in triatomic molecular systems are studied. The benchmark molecules of ${\mathrm{H}}_{2}\mathrm{S}$, ${\mathrm{NO}}_{2}$, and ${\mathrm{O}}_{3}$ 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.

Physical Review A•Jul 8, 2013•16 citations

Coherent control of molecules for quantum computation

Daniel Weidinger

Molecules under the inuence of light can be used to perform quantum computational operations when their vibrational or rotational quantum states are coherently controlled. An analysis is presented of quantum computation within the vibrational degrees of freedom of a polyatomic molecule. A set of 2n vibrational states covering a range of energies is used to encode n qubits in place of n separate degrees of freedom. Computer simulations are used to demonstrate the capacity of a shaped laser pulse to execute 4-qubit quantum computational algorithms with high delity on gas phase thiophosgene. An alternative light-molecule system using terahertz pulses on gas phase D3O+ is also analyzed and found to have the capability of performing 2-qubit operations. Simulations of closed loop experiments in coherent control are presented, and elements of the experimental procedure are tested to demonstrate how intramolecular vibrational relaxation (IVR) may be slowed in the ground state vibrational energy levels of gas phase thiophosgene.

•Jan 1, 2008•0 citations

Tripartite entanglement dynamics of vibrations in triatomic molecules

Liang-Jun Zhai, Yujun Zheng

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 Journal of Chemical Physics•Jun 17, 2016•1 citation

Entanglement, energy transfer and coherence visibility in small molecular systems

Xiangjia Meng, Yujun Zheng

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.

Journal of Physics B Atomic Molecular and Optical Physics•Feb 28, 2014•9 citations

Photon echoes for studying intramolecular vibrational redistribution: on determination of the dilution factors

Alexander A. Makarov

A theory of the photon echo is presented for excitation of the vibrational–rotational transitions in a polyatomic molecule followed by the process of intramolecular vibrational redistribution (IVR). A model is considered that includes a description of IVR using the general statistical properties of chaotic states rather than phenomenological. Special attention is paid to the echo signals at the delay times that are considerably larger than the characteristic times of IVR. It is shown that echo measurements for the far plateau of the IVR curve can provide, directly or indirectly, determination of the so-called dilution factors; their values are of primary importance for estimating effective density of the molecular states that participate in IVR. Differences between the echo and anti-Stokes Raman scattering, really used for the same purposes, are discussed.

Laser Physics•Aug 15, 2014•1 citation

Dynamics of Tripartite Entanglement and Intramolecular Energy in Symmetric Trimer Molecule

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

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.

Chinese Journal of Chemical Physics•Apr 1, 2016•0 citations
Abstract The decoherence is one of the most crucial obstacles for quantum computing, entanglement, and quantum information science, as, for example, the quantum computing is usually processed in pure state. Therefore, from the chemical interest, it is very important to investigate one of the most important decoherence mechanisms of molecules, intramolecular vibrational redistribution (IVR), from the viewpoint of quantum computing and entanglement in detail. We have found that the molecules well described by local mode picture is more suitable to maintain coherence than those well described by normal mode picture for quantum computing if the vibrational modes of polyatomic molecules are utilized for qubits. A representative light–heavy–light molecule that can be well described by local mode picture, water molecule (H2O), is adopted for calculation examples and discussion. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2009
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.
Molecules under the inuence of light can be used to perform quantum computational operations when their vibrational or rotational quantum states are coherently controlled. An analysis is presented of quantum computation within the vibrational degrees of freedom of a polyatomic molecule. A set of 2n vibrational states covering a range of energies is used to encode n qubits in place of n separate degrees of freedom. Computer simulations are used to demonstrate the capacity of a shaped laser pulse to execute 4-qubit quantum computational algorithms with high delity on gas phase thiophosgene. An alternative light-molecule system using terahertz pulses on gas phase D3O+ is also analyzed and found to have the capability of performing 2-qubit operations. Simulations of closed loop experiments in coherent control are presented, and elements of the experimental procedure are tested to demonstrate how intramolecular vibrational relaxation (IVR) may be slowed in the ground state vibrational energy levels of gas phase thiophosgene.
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.
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.
A theory of the photon echo is presented for excitation of the vibrational–rotational transitions in a polyatomic molecule followed by the process of intramolecular vibrational redistribution (IVR). A model is considered that includes a description of IVR using the general statistical properties of chaotic states rather than phenomenological. Special attention is paid to the echo signals at the delay times that are considerably larger than the characteristic times of IVR. It is shown that echo measurements for the far plateau of the IVR curve can provide, directly or indirectly, determination of the so-called dilution factors; their values are of primary importance for estimating effective density of the molecular states that participate in IVR. Differences between the echo and anti-Stokes Raman scattering, really used for the same purposes, are discussed.
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.