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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
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Affiliations:
1 Tecnologia em Luteria, Universidade Federal do Paraná, Rua Dr. Alcides Vieira Arcoverde 1255, 81520-260 Curitiba, Paraná, Brazil
2 Departamento de Física, Universidade Federal do Paraná, Caixa Postal 19044, 81531-990 Curitiba, Paraná, Brazil
3 Instituto de Física, Universidade de São Paulo, Caixa Postal 66318, 05314-970 São Paulo, São Paulo, Brazil
4 Instituto de Física Gleb Wataghin, Universidade Estadual de Campinas, 13083-970 Campinas, São Paulo, Brazil
a) Electronic mail: bettega@fisica.ufpr.br
J. Chem. Phys. 138, 174307 (2013)
/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

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.

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.

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.

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.

FIG. 5.

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

FIG. 6.

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

FIG. 7.

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

FIG. 8.

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

FIG. 9.

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

FIG. 10.

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

## Tables

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).

Table II.

Uncontracted Cartesian Gaussian functions used for carbon and oxygen.

Table III.

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

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.

/content/aip/journal/jcp/138/17/10.1063/1.4803119
2013-05-06
2014-04-18

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