Analysis of gas phase proton transfer using density functional theory. The H2O · · · HX (X = F, Cl and OH) system

Patricia Pérez, Renato Contreras

Resultado de la investigación: Article

11 Citas (Scopus)

Resumen

The gas phase proton transfer for the system H2O · · · HX (X = F, Cl and OH) is analyzed in detail using density functional theory. The process is decomposed into H-bonding, ion pairing and dissociation contributions by means of a thermodynamic cycle that uses a water molecule as a proton relay agent. For each step, the energy variations are partitioned into its electrostatic and non-electrostatic contributions. The analysis shows that the principle of maximum hardness is fulfilled for all three processes considered in the proton transfer reaction. The present approach surprisingly yields accurate values for the proton affinity of the F-, Cl- and OH- ions.

Idioma originalEnglish
Páginas (desde-hasta)15-20
Número de páginas6
PublicaciónChemical Physics Letters
Volumen256
N.º1-2
DOI
EstadoPublished - 1 ene 1996

Huella dactilar

Proton transfer
Density functional theory
Protons
Gases
Ions
vapor phases
density functional theory
protons
Electrostatics
Hardness
Thermodynamics
thermodynamic cycles
Molecules
Water
relay
affinity
ions
hardness
dissociation
electrostatics

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Citar esto

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Analysis of gas phase proton transfer using density functional theory. The H2O · · · HX (X = F, Cl and OH) system. / Pérez, Patricia; Contreras, Renato.

En: Chemical Physics Letters, Vol. 256, N.º 1-2, 01.01.1996, p. 15-20.

Resultado de la investigación: Article

TY - JOUR

T1 - Analysis of gas phase proton transfer using density functional theory. The H2O · · · HX (X = F, Cl and OH) system

AU - Pérez, Patricia

AU - Contreras, Renato

PY - 1996/1/1

Y1 - 1996/1/1

N2 - The gas phase proton transfer for the system H2O · · · HX (X = F, Cl and OH) is analyzed in detail using density functional theory. The process is decomposed into H-bonding, ion pairing and dissociation contributions by means of a thermodynamic cycle that uses a water molecule as a proton relay agent. For each step, the energy variations are partitioned into its electrostatic and non-electrostatic contributions. The analysis shows that the principle of maximum hardness is fulfilled for all three processes considered in the proton transfer reaction. The present approach surprisingly yields accurate values for the proton affinity of the F-, Cl- and OH- ions.

AB - The gas phase proton transfer for the system H2O · · · HX (X = F, Cl and OH) is analyzed in detail using density functional theory. The process is decomposed into H-bonding, ion pairing and dissociation contributions by means of a thermodynamic cycle that uses a water molecule as a proton relay agent. For each step, the energy variations are partitioned into its electrostatic and non-electrostatic contributions. The analysis shows that the principle of maximum hardness is fulfilled for all three processes considered in the proton transfer reaction. The present approach surprisingly yields accurate values for the proton affinity of the F-, Cl- and OH- ions.

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