The impact of residual electron correlation beyond the equation-of-motion coupled-cluster singles and doubles approximation (EOM-CCSD) on positions and widths of electronic resonances is investigated. To establish a method that accomplishes this task in an economical manner, several approaches proposed for the approximate treatment of triples excitations are reviewed with respect to their performance in the electron attachment (EA) variant of EOM-CC theory.
The recently introduced EOM-CCSD(T)(a)* method, which includes non-iterative corrections to the reference and the target states, reliably reproduces vertical attachment energies from EOM-EA-CC calculations with singles, doubles, and full triples excitations in contrast to schemes in which non-iterative corrections are applied only to the target states. Applications of EOM-EA-CCSD(T)(a)* augmented by a complex absorbing potential (CAP) to several temporary anions illustrate that shape resonances are well described by EOM-EA-CCSD, but that residual electron correlation often makes a non-negligible impact on their positions and widths. The positions of Feshbach resonances, on the other hand, are significantly improved when going from CAP-EOM-EA-CCSD to CAP-EOM-EA-CCSD(T)(a)*, but the correct energetic order of the relevant electronic states is still not achieved.
Dissociative electron attachment to the H2O molecule. I. Complex-valued potential-energy surfaces for the 2B1, 2A1, and 2B2 metastable states of the water anion
我们提出的计算结果定义全球，三维表示的复值势能面的双峰B1，双峰A1，和双峰B2亚稳态的水阴离子的物理过程的基础上的解离电子附着到水。共振能量的实部由在限制的希尔伯特空间中进行的构型相互作用计算获得，而能量的虚部（宽度）由复杂的Kohn散射计算获得。由于在2A1和2B2表面之间存在圆锥形相交，因此在2A1和2B2表面上进行diabatization。我们讨论的影响，构造的势能面的形状将有后的核动力学的解离电子附着到水。这项工作最初出现在Phys Rev A 75，012710（2007）中。已在此处更正了出版版本中的排版错误。
Theoretical study of radiative electron attachment to CN, C2H, and C4H radicals
发展了一种研究辐射电子附着过程的第一性原理理论方法，并应用于负分子离子CN $^-$，C $_4$ H $^-$，C $_2$ H $^-$ .在这些阴离子中，前两种已经在星际空间中观察到。计算了这些离子通过辐射电子附着到相应的中性自由基形成的截面和速率系数。为了理论方法的完整性，考虑了该过程的两种途径：（i）直接途径，其中与分子碰撞的电子自发地发射光子并在最低振动能级之一形成负离子，以及（ii）间接或两步途径，其中电子最初通过非Born-Oppenheimer耦合被捕获到阴离子的振动共振激发态，然后通过辐射衰变稳定。我们开发了一个通用的模型来描述第二种途径，并表明它的贡献形成的宇宙阴离子相比，直接机制是小的。在30 K时，CN $^-$的速率系数为$7\times 10^{-16}$ cm $^3$ /s，C $_2$ H $^-$的速率系数为$7\times 10^{-17}$ cm $^3$ /s，C $_4$ H $^-$的速率系数为$2\times 10^{-16}$ cm $^3$ /s.这些速率在10 K和100 K之间弱依赖于温度。我们的计算的有效性进行了验证，通过比较目前的理论结果与最近的光剥离实验的数据。
Diatomic molecular anions of alkali-metal and alkaline-earth-metal atoms
University of Monastir（莫纳斯提尔大学）；University of Warsaw（华沙大学）；University of Sousse（苏塞大学）；Higher Institute of Applied Sciences and Technology of Sousse（苏塞高等应用科学与技术学院）；American University of Ras Al Khaimah（拉斯海马美国大学）
A reduced-cost third-order algebraic diagrammatic construction based on state-specific frozen natural orbitals: Application to the electron-attachment problem
Indian Institute of Technology Bombay（印度理工学院孟买分校）；Comenius University（科梅纽斯大学）
Strong Evidence for Formation of Hydroxyl Anion via 2-Particle-1-Hole Feshbach Resonances
Indian Institute of Science Education and Research Kolkata（印度科学教育研究学院加尔各答分校）；Ashoka University（阿肖卡大学）；Institute of Physical Chemistry, Polish Academy of Sciences（波兰科学院物理化学研究所）；University of Kassel（卡塞尔大学）；Center for Atomic, Molecular and Optical Sciences and Technologies, Joint initiative of IIT Tirupati and IISER Tirupati（原子、分子和光学科学与技术中心（泰米尔纳德邦理工学院与泰米尔纳德邦科学教育研究学院联合倡议））
Electron Impact Fragmentation Dynamics of Carbonyl Sulfide: A Combined Experimental and Theoretical Study
Indian Institute of Science Education and Research Kolkata（印度科学教育研究学院加尔各答分校）；University of Kassel（卡塞尔大学）；Ashoka University（阿肖卡大学）；IIT Tirupati（蒂鲁帕提印度理工学院）；IISER Tirupati（蒂鲁帕提印度科学教育与研究所）
