论文标题
用于确定部分螺旋螺旋腐蚀宽度的渠道特异性核心价投影仪
Channel-specific core-valence projectors for determining partial Auger decay widths
论文作者
论文摘要
螺旋螺旋腐烂是原子和分子中核心状态的松弛过程，其中一个价电子填充了核心空缺，而第二个则发出。这些状态对电子结构理论构成了挑战，因为它们嵌入了电离连续体中。最近，我们表明可以使用复合变量耦合群集（CC）方法来描述分子螺旋螺旋衰败，并且可以根据CC能量的分解来计算部分宽度和分支比率。在这里，我们介绍了特定于渠道的核心价值投影仪，称为螺旋桨通道投影仪，作为一种评估复杂可变处理的部分宽度的更通用技术。我们使用CC单打和双打（CCSD），运动方程电离电势CCSD以及配置相互作用单打（CIS）波函数将这种新方法应用于霓虹灯，水，氨和甲烷的核心离子状态。即使单个CIS计算永远无法立即描述所有螺旋螺旋衰减通道，但我们表明，基于不同参考状态的CIS计算的组合能够恢复从CC计算的部分和总衰减宽度至一个极好的程度。
Auger decay is a relaxation process of core-vacant states in atoms and molecules, in which one valence electron fills the core vacancy while a second one is emitted. These states pose a challenge to electronic-structure theory, because they are embedded in the ionization continuum. Recently, we showed that molecular Auger decay can be described using complex-variable coupled-cluster (CC) methods and that partial widths and branching ratios can be computed based on a decomposition of the CC energy. Here, we introduce channel-specific core-valence projectors, dubbed Auger channel projectors, as a more general technique to evaluate partial widths from complex-variable treatments. We apply this new method to core-ionized states of neon, water, ammonia, and methane using CC singles and doubles (CCSD), equation-of-motion ionization potential CCSD, and configuration interaction singles (CIS) wave functions. Even though a single CIS calculation can never describe all Auger decay channels at once, we show that a combination of CIS calculations based on different reference states is able to recover partial and total decay widths from CC calculations to an excellent degree.
