Calculation of the kinetic energy release of charge separation processes

K. Vékey, Gabriella Pócsfalvi

Research output: Contribution to journalArticle

21 Citations (Scopus)

Abstract

Kinetic energy release (KER) was studied by experimental methods and semiempirical (MNDO and AM1) molecular orbital calculations in the case of various charge separation processes: loss of a methyl ion from [CH3C4CH3]2+, [CH3C3CH3]2+ and [N,N‐dimethyl‐p‐phenylenediamine]2+. It was found that the KER corresponding to the width of a dish‐topped peak at half‐height is very close to the mean KER of the process. The calculated potential energy curves of these reactions show significant reverse critical energies, a large part of which was found to be due, in agreement with conventional assumptions, to electric repulsion between the two separating singly charged products. The bond order between the two separating ions is nearly zero in the transition state, so exchange of internal energy between them is unlikely. These explain the good agreement between the (calculated) reverse critical energy and the measured kinetic energy release.

Original languageEnglish
Pages (from-to)1203-1209
Number of pages7
JournalOrganic Mass Spectrometry
Volume27
Issue number11
DOIs
Publication statusPublished - 1992

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polarization (charge separation)
Kinetic energy
kinetic energy
Ions
Orbital calculations
Molecular orbitals
Potential energy
internal energy
molecular orbitals
ions
potential energy
energy
curves
products

ASJC Scopus subject areas

  • Biochemistry
  • Molecular Medicine
  • Instrumentation

Cite this

Calculation of the kinetic energy release of charge separation processes. / Vékey, K.; Pócsfalvi, Gabriella.

In: Organic Mass Spectrometry, Vol. 27, No. 11, 1992, p. 1203-1209.

Research output: Contribution to journalArticle

Vékey, K. ; Pócsfalvi, Gabriella. / Calculation of the kinetic energy release of charge separation processes. In: Organic Mass Spectrometry. 1992 ; Vol. 27, No. 11. pp. 1203-1209.
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