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Chinese Journal of Chemical Physics

Entanglement and Energy for Vibrationally Localized States in Molecule CS2

Zixin, Yang, Xing Xing, Shen Shen, Xiwen, Hou

Published Jan 1, 2015• 0 citations
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Abstract

von Neumann 熵描述的量纠纷的动力学为在分子 CS2 联合颤动的费密回声的局部性的状态被学习，在在拉长和弯曲模式之间的交往的精力被认为建立在纠纷和精力之间的一个连接的地方。纠纷为段局部性的状态与交往的精力揭示主导的反关联，这被显示出，当那为拐弯局部性的状态展出主导地积极的关联时。为 dislocalized 状态的纠纷和精力也被讨论。那些处于高维的状态为分子的量计算和量信息是有用的。

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von Neumann 熵描述的量纠纷的动力学为在分子 CS2 联合颤动的费密回声的局部性的状态被学习，在在拉长和弯曲模式之间的交往的精力被认为建立在纠纷和精力之间的一个连接的地方。纠纷为段局部性的状态与交往的精力揭示主导的反关联，这被显示出，当那为拐弯局部性的状态展出主导地积极的关联时。为 dislocalized 状态的纠纷和精力也被讨论。那些处于高维的状态为分子的量计算和量信息是有用的。
纠纷被用来测量在分开的分系统之间的关联， von Neumann 熵被用来在和处于协调状态准备的领域的在原子之间的相互作用的过程学习原子的纠纷的进化。纠纷上的地紧张和 detuning 的效果被调查。纠纷与增加领域紧张在它的进化，他们的振幅和吝啬的价值减少展出了摆动，这被显示出。有 detuning 的摆动频率增加，而是最大的价值几乎独立于 detuning。关键词纠纷 - 纠缠的状态 - Jaynes-Cummings 模型 PACS2001 42.50 .-P
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 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.