论文标题
阳离子碱金属的衰减过程微覆盖簇：一个复杂的吸收基于潜在的基于运动偶联的方程
Decay Processes in Cationic Alkali Metals in Microsolvated Clusters: A Complex Absorbing Potential Based Equation-of-Motion Coupled Cluster Investigation
论文作者
论文摘要
我们采用了高度准确的复杂吸收潜在的基于电离的电离势方程耦合群集单打和双打（CAP-IP-IP-EOM-CCSD）方法来研究电离金属中的各种分子间衰减过程（li $^{+} $^{+} $，na $^{+} $^{+} $，k $^$^{+}对于Li原子，电子从1S子壳离子化。但是，对于Na和K原子，分别将电子从2s和2s和2p子壳电离。我们已经研究了Li $^{+} $ - （H $ _ {2} $ O）$ _ {n} $的衰减过程; （n = 1-3）系统以及Na $^{+} $ - （H $ _ {2} $ O）$ _ {n} $; （n = 1,2）和k $^{+} $ - h $ _ {2} $ o。水中的锂阳离子只能通过电子转移介导的衰减（ETMD）衰减，因为锂中没有价电子。我们已经研究了在不同碱金属原子的存在下各种衰减过程如何变化，以及增加的水分子在微氧化系统的衰减中如何发挥重要作用。要查看环境的效果，我们研究了li $^{+} $ - nh $ _ {3} $（与li $^{+} $ - h $ _ {2} $ O相比，对于Na $^{+} $ - H $ _ {2} $ O，我们研究了债券距离对衰减宽度的影响。检查X $^{+} $ - H $ _ {2} $ O; x = li，na。我们已经使用PCM模型来研究极化效应。我们将结果与现有的理论和实验结果进行了比较。
We have employed the highly accurate complex absorbing potential based ionization potential equation-of-motion coupled cluster singles and doubles (CAP-IP-EOM-CCSD) method to study the various intermolecular decay processes in ionized metals (Li$^{+}$, Na$^{+}$, K$^{+}$) microsolvated by water molecules. For the Li atom, the electron is ionized from the 1s subshell. However, for Na and K atoms, the electron is ionized from 2s and both 2s and 2p subshells, respectively. We have investigated decay processes for the Li$^{+}$-(H$_{2}$O)$_{n}$; (n=1-3) systems as well as Na$^{+}$-(H$_{2}$O)$_{n}$; (n=1,2), and K$^{+}$-H$_{2}$O. The Lithium cation in water can decay only via electron transfer mediated decay (ETMD) as there are no valence electrons in Lithium. We have investigated how the various decay processes change in the presence of different alkali metal atoms and how the increasing number of water molecules play a significant role in the decay of microsolvated systems. To see the effect of the environment, we have studied the Li$^{+}$-NH$_{3}$ (in comparison to Li$^{+}$-H$_{2}$O). In the case of Na$^{+}$-H$_{2}$O, we have studied the impact of bond distance on the decay width. The effect of polarization on decay width is checked for the X$^{+}$-H$_{2}$O; X=Li, Na. We have used the PCM model to study the polarization effect. We have compared our results with the existing theoretical and experimental results wherever available in the literature.
