Signature of the neighbor's quantum nuclear dynamics in the electron transfer mediated decay spectra

Ghosh, Aryya; Cederbaum, Lorenz S.; Gokhberg, Kirill

doi:10.1039/d1sc01478a

Cited by 5 publications

(6 citation statements)

References 45 publications

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“…Therefore, investigation of He + (1s –1 )M 2 (M = Na, K, and Rb) is necessary to understand the ETMD process in the He droplet environment in the presence of different alkali dimers, which will shed light on He impurity interaction. The ETMD , process, which leads to double ionization of the alkali dimer, can be described in the following general equation for homonuclear and heteronuclear dimers H e − M 2 → h ν normalH normale + ( 1 normals − 1 ) − M 2 → normalE normalT normalM normalD H e ( 1 s ) 2 + normalM 2 2 + → H e + M + + M + H e − M N → h ν normalH normale + ( 1 normals − 1 ) − M N → normalE normalT normalM normalD H e ( 1 normals 2 ) + ( M …”

Section: Introductionmentioning

confidence: 99%

Full Dynamical and Ab Initio Investigation of the Electron Transfer-Mediated Decay Mechanism of He⁺ in the Presence of Heavier Alkali Dimers

Rana,

Ghosh

2024

J. Phys. Chem. A

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We have studied the electron transfer-mediated decay (ETMD) process for the 1s ionized state of the He atom in the presence of a heavier alkali homonuclear dimer (Na2, K2, and Rb2) as well as heteronuclear dimer (LiNa, NaK, and KRb). In our computation, we have considered all the alkali dimers being in the singlet electronic ground state. The electron transfer from the alkali dimer to He (1s–1) leads to the emission of another electron from the alkali dimer into the continuum. We have investigated the impact of the distance of the He atom from the center of mass of the alkali dimer on the ETMD decay width. We also performed the Born–Oppenheimer molecular dynamics simulation to understand the impact of nuclear dynamics on the ETMD process.

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Section: Introductionmentioning

confidence: 99%

Full Dynamical and Ab Initio Investigation of the Electron Transfer-Mediated Decay Mechanism of He⁺ in the Presence of Heavier Alkali Dimers

Rana,

Ghosh

2024

J. Phys. Chem. A

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“…The ETMD process has been studied theoretically in hydrogen bonded clusters. 26,27 Recently, Ghosh et al 28 have investigated the ETMD process in the HeLi 2 cluster. Their investigation, has shown that multimode nuclear dynamics play a significant role in the ETMD process.…”

Section: ■ Introductionmentioning

confidence: 99%

“…Experimentally, the ETMD process has been observed in rare gas clusters − and alkali doped helium droplets. − Recently, Unger et al have investigated the ETMD process in LiCl aqueous solution. The ETMD process has been studied theoretically in hydrogen bonded clusters. , Recently, Ghosh et al have investigated the ETMD process in the HeLi 2 cluster. Their investigation, has shown that multimode nuclear dynamics play a significant role in the ETMD process.…”

Section: Introductionmentioning

confidence: 99%

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

Kumar

Ghosh

Vaval

2022

J. Chem. Theory Comput.

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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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“…The ETMD process has been studied theoretically in hydrogen bonded clusters. 26,27 Recently, Ghosh et al 28 have investigated the ETMD process in the HeLi 2 cluster. Their investigation, has shown that the multi-mode nuclear dynamics play a significant role in the ETMD process.…”

Section: Introductionmentioning

confidence: 99%

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

Kumar,

Ghosh,

Vaval

2022

Preprint

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Signature of the neighbor's quantum nuclear dynamics in the electron transfer mediated decay spectra

Abstract: We computed fully quantum nuclear dynamics, which accompanies electron transfer mediated decay (ETMD) in weakly bound polyatomic clusters. We considered two HeLi2 clusters -- with Li2 being either in the...

Cited by 5 publications

References 45 publications

Full Dynamical and Ab Initio Investigation of the Electron Transfer-Mediated Decay Mechanism of He⁺ in the Presence of Heavier Alkali Dimers

Full Dynamical and Ab Initio Investigation of the Electron Transfer-Mediated Decay Mechanism of He⁺ in the Presence of Heavier Alkali Dimers

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

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

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Signature of the neighbor's quantum nuclear dynamics in the electron transfer mediated decay spectra

Abstract: We computed fully quantum nuclear dynamics, which accompanies electron transfer mediated decay (ETMD) in weakly bound polyatomic clusters. We considered two HeLi2 clusters -- with Li2 being either in the...

Cited by 5 publications

References 45 publications

Full Dynamical and Ab Initio Investigation of the Electron Transfer-Mediated Decay Mechanism of He+ in the Presence of Heavier Alkali Dimers

Full Dynamical and Ab Initio Investigation of the Electron Transfer-Mediated Decay Mechanism of He+ in the Presence of Heavier Alkali Dimers

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

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

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Full Dynamical and Ab Initio Investigation of the Electron Transfer-Mediated Decay Mechanism of He⁺ in the Presence of Heavier Alkali Dimers

Full Dynamical and Ab Initio Investigation of the Electron Transfer-Mediated Decay Mechanism of He⁺ in the Presence of Heavier Alkali Dimers