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Locating Exceptional Points on Multidimensional Complex-Valued Potential Energy Surfaces
The Journal of Physical Chemistry Letters ( IF 5.7 ) Pub Date : 2018-11-27 00:00:00 , DOI: 10.1021/acs.jpclett.8b03228
Zsuzsanna Benda 1 , Thomas-C. Jagau 1
Affiliation  

We present a method for locating non-Hermitian degeneracies, called exceptional points (EPs), and minimum-energy EPs between molecular resonances using the complex absorbing potential equation-of-motion coupled-cluster (CAP-EOM-CC) method. EPs are the complex-valued analogue of conical intersections (CIs) and have a similar impact on nonadiabatic processes between resonances as CIs have on nonradiative transitions between bound states. We demonstrate that the CAP-EOM-CC method in the singles and doubles approximation (CAP-EOM-CCSD) yields crossings of the correct dimensionality. The use of analytic gradients enables applications to multidimensional problems. Results are presented for hydrogen cyanide and chloroethylene, for which the location of the crossings of anionic resonances is crucial for understanding the dissociative electron attachment process.

中文翻译:

在多维复值势能面上定位异常点

我们提出了一种使用复杂吸收势运动耦合簇(CAP-EOM-CC)方法在分子共振之间定位非赫米特简并性的方法,称为例外点(EP)和最小能量EP。EP是圆锥形交叉点(CI)的复数值类似物,对共振之间的非绝热过程具有相似的影响,就像CI对结合态之间的非辐射跃迁一样。我们证明了单次和双次近似(CAP-EOM-CCSD)中的CAP-EOM-CC方法会产生正确尺寸的交点。分析梯度的使用使应用程序可以解决多维问题。给出了氰化氢和氯乙烯的结果,
更新日期:2018-11-27
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