Published 2009 | Version v1
Journal article Metadata-only

D/H isotope fractionation in the aqueous hydroxide ion

Creators

  • 1. Sophia Univ., Dept. of Materials and Life Sciences, Tokyo (Japan)
  • 2. Samsung Yokohama Research Inst., Yokohama, Kanagawa (Japan)

Description

We studied deuterium-to-hydrogen isotope effects in aqueous hydroxide ion at the HF/6-31G(d) and B3LYP/6-31+G(d) levels of theory, using OH-(H2O)39 clusters as model systems. Both the theoretical levels indicated that the hydroxide hydrogen atom and hydrogen atoms of waters hydrogen-bonded to the hydroxide oxygen atom tended to be depleted in the heavier hydrogen isotope relative to hydrogen atoms of bulk water and the degree of deuterium depletion was more substantial in the former than in the latter hydrogen atoms. (author)

Additional details

Publishing Information

Journal Title
Geochemical Journal
Journal Volume
43
Journal Issue
6
Journal Page Range
p. 441-445
ISSN
0016-7002

INIS

Country of Publication
Japan
Country of Input or Organization
Japan
INIS RN
41098490
Subject category
S37: INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY;
Descriptors DEI
AQUEOUS SOLUTIONS; CHEMICAL BONDS; COMPUTER CALCULATIONS; DEUTERIUM; FRACTIONATION; HYDROGEN; HYDROXIDES; ISOTOPE EFFECTS; ISOTOPE SEPARATION; MOLECULAR CLUSTERS; MOLECULAR ORBITAL METHOD; MOLECULAR STRUCTURE
Descriptors DEC
CALCULATION METHODS; DISPERSIONS; ELEMENTS; HOMOGENEOUS MIXTURES; HYDROGEN COMPOUNDS; HYDROGEN ISOTOPES; ISOTOPES; LIGHT NUCLEI; MIXTURES; NONMETALS; NUCLEI; ODD-ODD NUCLEI; OXYGEN COMPOUNDS; SEPARATION PROCESSES; SOLUTIONS; STABLE ISOTOPES

Optional Information

Notes
25 refs., 3 figs., 1 tab.