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Electron collisions with the HCOOH⋯(H2O) n complexes (n = 1, 2) in liquid phase: The influence of microsolvation on the π* resonance of formic acid
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10.1063/1.4803119
/content/aip/journal/jcp/138/17/10.1063/1.4803119
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/17/10.1063/1.4803119

Figures

Image of FIG. 1.
FIG. 1.

Geometrical structures of six possible structures of the complexes (hydrogen-bonded pairs HCOOH⋯HO) named to . Complexes to were build with the isomer of formic acid and the complexes to with the isomer of formic acid. These plots were generated using MacMolPlt.

Image of FIG. 2.
FIG. 2.

Geometrical structures of four possible structures of the complexes (hydrogen-bonded pairs HCOOH⋯HO) named to . Complexes and were build with the isomer of formic acid and the complexes and with the isomer of formic acid. These plots were generated using MacMolPlt.

Image of FIG. 3.
FIG. 3.

Geometrical structures of six possible structures of the complexes (hydrogen-bonded pairs HCOOH⋯(HO)) named to . Complexes to were build with the isomer of formic acid and the complexes to with the isomer of formic acid. These plots were generated using MacMolPlt.

Image of FIG. 4.
FIG. 4.

Radial distribution function between the carbonyl oxygen (=O) of formic acid and the oxygen of the water molecules, G(r). The vertical lines highlight the peaks that characterize the hydrogen bonds microsolvation, the first and second solvation shells of the formic acid in aqueous solution.

Image of FIG. 5.
FIG. 5.

Momentum transfer cross sections in the SE and SEP approaches for the six complexes to . See text for discussion.

Image of FIG. 6.
FIG. 6.

Momentum transfer cross sections in the SE and SEP approaches for the four complexes to . See text for discussion.

Image of FIG. 7.
FIG. 7.

Momentum transfer cross sections in the SE and SEP approaches for the six complexes to . See text for discussion.

Image of FIG. 8.
FIG. 8.

Plots for the LUMO of the complexes to . See text for discussion. These plots were generated using MacMolPlt.

Image of FIG. 9.
FIG. 9.

Plots for the LUMO of the complexes to . See text for discussion. These plots were generated using MacMolPlt.

Image of FIG. 10.
FIG. 10.

Plots for the LUMO of the complexes to . See text for discussion. These plots were generated using MacMolPlt.

Tables

Generic image for table
Table I.

Cartesian coordinates and (in Å) for the planar molecules: formic acid and water, and the force field parameters: atomic charge, (in ), and the Lennard-Jones parameters, ε (in kcal/mol) and σ (in Å).

Generic image for table
Table II.

Uncontracted Cartesian Gaussian functions used for carbon and oxygen.

Generic image for table
Table III.

Cartesian Gaussian functions used for hydrogen and the center of mass.

Generic image for table
Table IV.

Dipole moment, μ (in D), vertical attachment energy, VAE (in units of eV), dipole moment of the formic acid in aqueous solution, μ(HCOOH), induce dipole moment due to the aqueous solution, Δμ, the net charge sign, , and the energy of the resonance peak using the SEP approximation, E. In brackets the experimental values are presented for the dipole moment and the energy of the resonance.

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/content/aip/journal/jcp/138/17/10.1063/1.4803119
2013-05-06
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Electron collisions with the HCOOH⋯(H2O)n complexes (n = 1, 2) in liquid phase: The influence of microsolvation on the π* resonance of formic acid
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/17/10.1063/1.4803119
10.1063/1.4803119
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