Description of Two-Particle One-Hole Electronic Resonances Using Orbital Stabilization Methods
Description of Two-Particle One-Hole Electronic Resonances Using Orbital Stabilization Methods
复制标题
使用轨道稳定方法描述两粒子单孔电子共振
DOI：
10.1021/acs.jpca.0c07904
复制
发表时间：
2020
期刊：
影响因子：
--
通讯作者：
Matsika, Spiridoula
中科院分区：
文献类型：
--
作者：
Thodika, Mushir;Mackouse, Nathan;Matsika, Spiridoula
双粒子单空穴（2 p-1h）共振难以精确表征，它们衰变到中性态是一个双电子过程。虽然在有限的情况下，可以使用单一的参考方法，一个2 p-1h共振态的适当描述需要参考波函数的多组态处理。在这项工作中，我们测试的性能的轨道稳定化方法来表征2 p-1h共振在水和苯中发现。我们采用了一套两个多参考方法，即限制活性空间自洽场和多参考组态相互作用，以及单参考方法的运动方程的电子附着耦合团簇与单，双，在苯的情况下。我们进一步探讨了苯中B2 g形状共振和2 p-1h共振之间的共振通道混合，这是一种在实验研究中经常探索的现象。
Two-particle one-hole (2p-1h) resonances are elusive to accurate characterization, their decay to the neutral state being a two-electron process. Although in limited cases, single reference methods can be used, a proper description of a 2p-1h resonant state entails a multiconfigurational treatment of the reference wavefunction. In this work, we test the performance of the orbital stabilization method to characterize the 2p-1h resonances found in water and benzene. We employ a set of two multireference approaches, namely, the restricted active space self-consistent field and the multireference configuration interaction, as well as the single reference method equation of motion for electron attachment coupled-cluster with singles and doubles, in the case of benzene. We further explore the resonant channel mixing in benzene between the B2gshape resonance and 2p-1h resonance, a phenomenon which has been explored quite often in experimental studies.