Ashoka University is a private university located in Sonipat, Haryana, India, focusing on liberal arts and sciences. It was established in 2014.&nbsp;It is guided by an academic council of academics and scholars from around the world. The council sets the university&#39;s academic standard, advising on matters of curriculum, faculty hiring and research.&nbsp;

Ashoka University offers a full-time 3 (+ 1) year undergraduate programme. The University comprises of&nbsp;2500 plus students, with a mix of both national and international students.&nbsp; &nbsp;

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Ashoka University

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+-(H2O)n (n = 1-3) systems, as well as Na+-(H2O)n (n = 1, 2), and K+-H2O. 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 Li+-NH3 in comparison to Li+-H2O. In the case of Na+-H2O, we have studied the impact of bond distance on the decay width. The effect of polarization on decay width was checked for the X+-H2O (X = Li, Na) systems. We used the PCM model to study the polarization effect. We have compared our results with existing theoretical and experimental results wherever available in the literature. ©

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Department of Chemistry

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

The interatomic Coulombic decay (ICD) of the (Formula presented.) and (Formula presented.) states in neon–helium dimer is studied using highly accurate complex absorbing potential based equation-of-motion coupled cluster (CAP-EOMCC) method. The ICD decay process for the (Formula presented.) state in neon–helium dimer is closed at its equilibrium bond distance. However, the decay channel is open at large bond distance of 6.2 {\AA}. The decay channel for the double ionised (Formula presented.) state is open at 3.46 {\AA}. From our calculations, we have noticed that the decay rate of (Formula presented.) state in neon–helium dimer is four times faster compared to the (Formula presented.) state. We have also investigated how the decay rate of (Formula presented.) state in neon–helium cluster varies in the presence of different helium environment.

Molecular Physics

Interatomic Coulombic decay in Neon–Helium cluster: a complex absorbing potential based equation-of-motion coupled cluster investigation

We computed fully quantum nuclear dynamics, which accompanies electron transfer mediated decay (ETMD) in weakly bound polyatomic clusters. We considered two HeLi2clusters - with Li2being either in the singlet electronic ground state or in the triplet first excited state - in which ETMD takes place after ionization of He. The electron transfer from Li2to He+leads to the emission of another electron from Li2into the continuum. Due to the weak binding of He to Li2in the initial states of both clusters, the involved nuclear wavepackets are very extended. This makes both the calculation of their evolution and the interpretation of the results difficult. We showed that despite the highly delocalized nature of the wavepackets the nuclear dynamics in the decaying state is imprinted on the ETMD electron spectra. The analysis of the latter helps understanding the effect which electronic structure and binding strength in the cluster produce on the quantum motion of the nuclei in the decaying state. The results produce a detailed picture of this important charge transfer process in polyatomic systems.