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We have employed the highly accurate complex absorbing potential basedionization potential equation-of-motion coupled cluster singles and doubles(CAP-IP-EOM-CCSD) method to study the various intermolecular decay processes inionized metals (Li$^{+}$, Na$^{+}$, K$^{+}$) microsolvated by water molecules.For the Li atom, the electron is ionized from the 1s subshell. However, for Naand K atoms, the electron is ionized from 2s and both 2s and 2p subshells,respectively. We have investigated decay processes for theLi$^{+}$-(H$_{2}$O)$_{n}$; (n=1-3) systems as well asNa$^{+}$-(H$_{2}$O)$_{n}$; (n=1,2), and K$^{+}$-H$_{2}$O. The Lithium cation inwater can decay only via electron transfer mediated decay (ETMD) as there areno valence electrons in Lithium. We have investigated how the various decayprocesses change in the presence of different alkali metal atoms and how theincreasing number of water molecules play a significant role in the decay ofmicrosolvated systems. To see the effect of the environment, we have studiedthe Li$^{+}$-NH$_{3}$ (in comparison to Li$^{+}$-H$_{2}$O). In the case ofNa$^{+}$-H$_{2}$O, we have studied the impact of bond distance on the decaywidth. The effect of polarization on decay width is checked for theX$^{+}$-H$_{2}$O; X=Li, Na. We have used the PCM model to study thepolarization effect. We have compared our results with the existing theoreticaland experimental results wherever available in the literature.

journal of chemical theory and computation

Decay Processes in Cationic Alkali Metals in Microsolvated Clusters: A  Complex Absorbing Potential Based Equation-of-Motion Coupled Cluster  Investigation