Structural changes of triplet states of hydrogen bonded hexagonal dimers upon ionization and electron capture

S. J Knak Jensen, I. Csizmadia

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

The dimers of the S = 1/2 radicals, HO2 and N2H3, are investigated by ab initio quantum chemical geometry optimizations. Several isomers of the dimers are found. The main emphasis in this investigation is on dimers consisting of two monomers hydrogen bonded head to tail in a hexagonal ring with two hydrogen bonds of equal length. The electronic wave function for these dimers is a spin triplet. The geometries of the cations and anions pertaining to the hexagonal dimers are likewise determined by the geometry optimizations in order to investigate the structural changes upon ionization and electron capture. The main structural change can be described as a migration of H/H+ from one monomer to the other while the overall hexagonal form is conserved. In order to have a standard of comparison a similar investigation is performed for the spin triplet state of the hexagonal dimer of C2H5. The findings in this case are consistent with the expected low capacity for hydrogen bonding for the C2H5 radical.

Original languageEnglish
Pages (from-to)275-281
Number of pages7
JournalJournal of Molecular Structure: THEOCHEM
Volume467
Issue number3
DOIs
Publication statusPublished - Jul 30 1999

Fingerprint

electron capture
Dimers
atomic energy levels
Ionization
Hydrogen
Phase transitions
dimers
Electrons
ionization
hydrogen
Hydrogen Bonding
Anions
Cations
Geometry
Hydrogen bonds
monomers
geometry
Monomers
optimization
Wave functions

Keywords

  • Ab initio geometry optimization
  • Cyclic dimers
  • Hydrogen bonding
  • Molecular anions
  • Molecular cations

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Computational Theory and Mathematics
  • Atomic and Molecular Physics, and Optics

Cite this

Structural changes of triplet states of hydrogen bonded hexagonal dimers upon ionization and electron capture. / Jensen, S. J Knak; Csizmadia, I.

In: Journal of Molecular Structure: THEOCHEM, Vol. 467, No. 3, 30.07.1999, p. 275-281.

Research output: Contribution to journalArticle

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N2 - The dimers of the S = 1/2 radicals, HO2 and N2H3, are investigated by ab initio quantum chemical geometry optimizations. Several isomers of the dimers are found. The main emphasis in this investigation is on dimers consisting of two monomers hydrogen bonded head to tail in a hexagonal ring with two hydrogen bonds of equal length. The electronic wave function for these dimers is a spin triplet. The geometries of the cations and anions pertaining to the hexagonal dimers are likewise determined by the geometry optimizations in order to investigate the structural changes upon ionization and electron capture. The main structural change can be described as a migration of H/H+ from one monomer to the other while the overall hexagonal form is conserved. In order to have a standard of comparison a similar investigation is performed for the spin triplet state of the hexagonal dimer of C2H5. The findings in this case are consistent with the expected low capacity for hydrogen bonding for the C2H5 radical.

AB - The dimers of the S = 1/2 radicals, HO2 and N2H3, are investigated by ab initio quantum chemical geometry optimizations. Several isomers of the dimers are found. The main emphasis in this investigation is on dimers consisting of two monomers hydrogen bonded head to tail in a hexagonal ring with two hydrogen bonds of equal length. The electronic wave function for these dimers is a spin triplet. The geometries of the cations and anions pertaining to the hexagonal dimers are likewise determined by the geometry optimizations in order to investigate the structural changes upon ionization and electron capture. The main structural change can be described as a migration of H/H+ from one monomer to the other while the overall hexagonal form is conserved. In order to have a standard of comparison a similar investigation is performed for the spin triplet state of the hexagonal dimer of C2H5. The findings in this case are consistent with the expected low capacity for hydrogen bonding for the C2H5 radical.

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