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

ABSTRACT: 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(H₂ O)_n clusters show an enlarging of mass distribution toward heavier clusters with respect to the Na-(H₂ O)_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(H₂

SUBMITTER: Bende A 

PROVIDER: S-EPMC9303463 | biostudies-literature | 2022 Mar

REPOSITORIES: biostudies-literature