Published October 2004 | Version v1
Journal article Metadata-only

Magnetic-field-induced quadrupole coupling in the nuclear magnetic resonance of noble-gas atoms and molecules

Creators

  • 1. NMR Research Group, Department of Physical Sciences, P.O. Box 3000, FIN-90014 University of Oulu (Finland)
  • 2. Laboratory of Physical Chemistry, Department of Chemistry, P.O. Box 55 (A.I. Virtasen aukio 1), FIN-00014 University of Helsinki (Finland)
  • 3. Laboratory for Instruction in Swedish, Department of Chemistry, P.O. Box 55 (A.I. Virtasen aukio 1), FIN-00014 University of Helsinki (Finland)

Description

An analytic response theory formulation for the leading-order magnetic field-induced and field-dependent quadrupole splitting in nuclear magnetic resonance spectra is presented and demonstrated with first-principles calculations for 21Ne, 36Ar, and 83Kr in noble gas atoms. The case of molecules was studied for 33S in the sulphur hexafluoride molecule, as well as for 47/49Ti, 91Zr, and 177,179Hf in group(IV) tetrahalides. According to our calculations, the hitherto experimentally unknown field-induced quadrupole splitting in molecules rises to 102 Hz for 177,179Hf nuclei in HfF4 and 101 Hz for 47/49Ti in TiCl4, and is hence of observable magnitude

Additional details

Identifiers

DOI
10.1103/PhysRevA.70.043401;

Publishing Information

Journal Title
Physical Review. A
Journal Volume
70
Journal Issue
4
Journal Page Range
p. 043401-043401.9
ISSN
1050-2947
CODEN
PLRAAN

INIS

Country of Publication
United States
Country of Input or Organization
International Atomic Energy Agency (IAEA)
INIS RN
36087374
Subject category
S74: ATOMIC AND MOLECULAR PHYSICS;
Descriptors DEI
ARGON; ARGON 36; ATOMS; COUPLING; HAFNIUM 179; HAFNIUM FLUORIDES; KRYPTON 83; MAGNETIC FIELDS; MOLECULES; NEON 21; NMR SPECTRA; NUCLEAR MAGNETIC RESONANCE; QUADRUPOLES; SULFUR; SULFUR 33; TITANIUM 47; TITANIUM 49; TITANIUM CHLORIDES; ZIRCONIUM 91
Descriptors DEC
ARGON ISOTOPES; CHLORIDES; CHLORINE COMPOUNDS; DAYS LIVING RADIOISOTOPES; ELEMENTS; EVEN-EVEN NUCLEI; EVEN-ODD NUCLEI; FLUIDS; FLUORIDES; FLUORINE COMPOUNDS; GASES; HAFNIUM COMPOUNDS; HAFNIUM ISOTOPES; HALIDES; HALOGEN COMPOUNDS; HOURS LIVING RADIOISOTOPES; INTERMEDIATE MASS NUCLEI; INTERNAL CONVERSION RADIOISOTOPES; ISOMERIC TRANSITION ISOTOPES; ISOTOPES; KRYPTON ISOTOPES; LIGHT NUCLEI; MAGNETIC RESONANCE; MULTIPOLES; NEON ISOTOPES; NONMETALS; NUCLEI; RADIOISOTOPES; RARE GASES; REFRACTORY METAL COMPOUNDS; RESONANCE; SECONDS LIVING RADIOISOTOPES; SPECTRA; STABLE ISOTOPES; SULFUR ISOTOPES; TITANIUM COMPOUNDS; TITANIUM ISOTOPES; TRANSITION ELEMENT COMPOUNDS; ZIRCONIUM ISOTOPES

Optional Information

Notes
(c) 2004 The American Physical Society