Clusters tagged by alkali metals

Palma, Tonia M. Di; Gaele, Maria F.; Bende, Attila

doi:10.1063/5.0000305

Cited by 2 publications

(2 citation statements)

References 8 publications

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“…The C−O bond length becomes 1.297 Å, which clearly proves that it lost its double bond character. The Mayer's bond order[ 17 , 18 ] value obtained for this type of C−O bond is 1.37, which shows that the newly formed bond loses its double bond character but is still stronger than the classical single bond. The total electronic interaction energy increases significantly (ΔE=−62.1 kcal/mol), however, more than a half of this binding energy is needed to compensate for the geometric deformation of the FA (

=+34.0 kcal/mol).…”

Section: Resultsmentioning

confidence: 95%

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Photoionization, Structures, and Energetics of Na‐Doped Formic Acid–Water Clusters

Palma¹,

Gaele²,

Bende³

2022

ChemPhysChem

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The influence of formic acid on water cluster aggregation has been investigated experimentally by mass spectrometry and tunable UV laser ionization applied to Na‐doped clusters formed in the supersonic expansion of water vapors seeded with formic acid (FA) as well as theoretically using high level quantum chemistry methods. The mass spectra of Na−FA(H2O)n clusters show an enlarging of mass distribution toward heavier clusters with respect to the Na−(H2O)n clusters, suggesting similar mass distribution in neutral clusters and an influence of formic acid in water aggregation. Density functional theory and coupled‐cluster type (DLPNO‐CCSD(T)) calculations have been used to calculate structures and energetics of neutral and ionized Na−FA(H2O)n as well as neutral FA(H2O)n. Na‐doped clusters are characterized by very stable geometries. The theoretical adiabatic ionization potential values match pretty well the measured appearance energies and the calculated first six electronic excited states show Rydberg‐type characters, indicating possible autoionization contributions in the mass spectra. Finally, theoretical calculations on neutral FA(H2O)n clusters show the possibility of similarly stable structures in small clusters containing up to n=4–5 water molecules, where FA interacts significantly with waters. This suggests that FA can compete with water molecules in the starting stage of the aggregation process, by forming stable nucleation seed.

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=+34.0 kcal/mol).…”

Section: Resultsmentioning

confidence: 95%

“…Nevertheless, it was still possible to evaluate the appearance energy of these clusters although with a signal/noise ratio lower than that of Na−(FA) n or Na−(H 2 O) n clusters. [ 14 , 17 ]…”

Section: Resultsmentioning

confidence: 99%

Photoionization, Structures, and Energetics of Na‐Doped Formic Acid–Water Clusters

Palma¹,

Gaele²,

Bende³

2022

ChemPhysChem

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Rydberg-type electronic excited state dynamics in small sodium–water clusters

Farcaş,

Paşca,

Gaele

et al. 2023

Molecular Physics

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In our work for the first time, the role of the Rydberg-type electronic transitions in the adiabatic photo-ionization of small sodium-water clusters is investigated in detail. The importance of this manuscript also lies in the detailed description of the fundamental phenomena that take place at the level of excited states in the first 20 picoseconds of quantum dynamics, as well as how adiabatic relaxation starts and how ionized clusters can form.

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Clusters tagged by alkali metals

Cited by 2 publications

References 8 publications

Photoionization, Structures, and Energetics of Na‐Doped Formic Acid–Water Clusters

Photoionization, Structures, and Energetics of Na‐Doped Formic Acid–Water Clusters

Rydberg-type electronic excited state dynamics in small sodium–water clusters

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