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Lewis Structures of Molecular Compounds and Polyatomic Ions

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Updated: Oct 7, 2025

Spatial Separation of Molecular Conformers and Clusters

Spatial Separation of Molecular Conformers and Clusters

Published on: January 9, 2014

Photoionization, Structures, and Energetics of Na-Doped Formic Acid-Water Clusters.

Attila Bende¹, Maria F Gaele², Tonia M Di Palma²

¹Molecular and Biomolecular Physics Department, National Institute for R&D of Isotopic and Molecular Technologies, Donat Street, No 67-103, RO-400293, Cluj-Napoca, Romania.

Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry

|January 11, 2022

Summary

Formic acid (FA) influences water cluster aggregation, forming stable nucleation seeds. This study combined mass spectrometry and quantum chemistry to investigate FA-water interactions in clusters.

Keywords:

Rydberg electronic states formic acid intermolecular energy decomposition mass and PIE spectra sodium-doped clusters

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Last Updated: Oct 7, 2025

Spatial Separation of Molecular Conformers and Clusters

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Published on: January 9, 2014

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

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Published on: April 8, 2020

Probing the Structure and Dynamics of Interfacial Water with Scanning Tunneling Microscopy and Spectroscopy

Probing the Structure and Dynamics of Interfacial Water with Scanning Tunneling Microscopy and Spectroscopy

Published on: May 27, 2018

Area of Science:

Physical Chemistry
Chemical Physics
Materials Science

Background:

Water clusters are fundamental to atmospheric and solution chemistry.
Understanding molecular interactions in small clusters is key to nucleation processes.
Formic acid is a prevalent atmospheric molecule influencing aerosol formation.

Purpose of the Study:

To investigate the influence of formic acid on water cluster aggregation.
To determine the structural and energetic properties of formic acid-water clusters.
To elucidate the role of formic acid as a nucleation seed.

Main Methods:

Experimental: Mass spectrometry and tunable UV laser ionization of Na-doped clusters.
Theoretical: High-level quantum chemistry methods (DFT, DLPNO-CCSD(T)).
Analysis of cluster mass distributions, structures, energetics, and ionization potentials.

Main Results:

Mass spectra showed enlarged distributions for Na-FA(H2O)n clusters, indicating FA's influence on water aggregation.
Calculations revealed stable geometries for Na-doped clusters and FA(H2O)n clusters (n=4-5).
Theoretical ionization potentials matched experimental appearance energies, with excited states showing Rydberg character.

Conclusions:

Formic acid significantly influences water cluster aggregation, acting as a stable nucleation seed.
FA competes effectively with water molecules in the initial stages of cluster formation.
The combined experimental and theoretical approach provides a comprehensive understanding of FA-water interactions.