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首页> 外文期刊>Annual Review of Physical Chemistry >Extending Quantum Chemistry of Bound States to Electronic Resonances
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Extending Quantum Chemistry of Bound States to Electronic Resonances

机译：将束缚状态的量子化学延伸到电子共振

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Electronic resonances are metastable states with finite lifetime embedded in the ionization or detachment continuum. They are ubiquitous in chemistry, physics, and biology. Resonances play a central role in processes as diverse as DNA radiolysis, plasmonic catalysis, and attosecond spectroscopy. This review describes novel equation-of-motion coupled-cluster (EOM-CC) methods designed to treat resonances and bound states on an equal footing. Built on complex-variable techniques such as complex scaling and complex absorbing potentials that allow resonances to be associated with a single eigenstate of the molecular Hamiltonian rather than several continuum eigenstates, these methods extend electronic-structure tools developed for bound states to electronic resonances. Selected examples emphasize the formal advantages as well as the numerical accuracy of EOM-CC in the treatment of electronic resonances. Connections to experimental observables such as spectra and cross sections, as well as practical aspects of implementing complex-valued approaches, are also discussed.
机译：电子共振是含有有限寿命的亚稳态，嵌入在电离或脱离连续体中。它们在化学，物理和生物学中无处不在。共振在作为DNA辐射溶解，等离子体催化和抗秒光谱的过程中的过程中起着核心作用。该审查描述了设计用于在等级上处理共振和绑定状态的新型运动耦合集群（EOM-CC）方法。基于复合变量技术，例如复杂的缩放和复杂的吸收电位，使得允许与分子哈密顿的单个特征甾酸盐相关的共振，而不是几个连续蛋白，这些方法延长了为绑定状态开发的电子结构工具到电子共振。所选实施例强调了电子共振处理中EOM-CC的数值优点。还讨论了与实验性可观察到的连接，如光谱和横截面，以及实现复合方法的实际方面。

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