Influence of Molecular Oxygen on Ortho-Para Conversion of Water Molecules

R. R. Valiev, B. F. Minaev

Research output: Contribution to journalArticle

Abstract

The mechanism of influence of molecular oxygen on the probability of ortho-para conversion of water molecules and its relation to water magnetization are considered within the framework of the concept of paramagnetic spin catalysis. Matrix elements of the hyperfine ortho-para interaction via the Fermi contact mechanism are calculated, as well as the Maliken spin densities on water protons in H2O and O2 collisional complexes. The mechanism of penetration of the electron spin density into the water molecule due to partial spin transfer from paramagnetic oxygen is considered. The probability of ortho-para conversion of the water molecules is estimated by the quantum chemistry methods. The results obtained show that effective ortho-para conversion of the water molecules is possible during the existence of water-oxygen dimers. An external magnetic field affects the ortho-para conversion rate given that the wave functions of nuclear spin sublevels of the water protons are mixed in the complex with oxygen.

Original languageEnglish
Pages (from-to)1-9
Number of pages9
JournalRussian Physics Journal
Volume60
Issue number3
DOIs
Publication statusAccepted/In press - 11 Jul 2017

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ortho para conversion
oxygen
water
molecules
protons
quantum chemistry
nuclear spin
electron spin
catalysis
electric contacts
penetration
dimers
wave functions
magnetization

Keywords

  • aqueous cluster
  • magnetic properties of molecules
  • magnetism
  • oxygen
  • quantum chemistry

ASJC Scopus subject areas

  • Physics and Astronomy(all)

Cite this

Influence of Molecular Oxygen on Ortho-Para Conversion of Water Molecules. / Valiev, R. R.; Minaev, B. F.

In: Russian Physics Journal, Vol. 60, No. 3, 11.07.2017, p. 1-9.

Research output: Contribution to journalArticle

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