Journal of Chemical Physics, volume 122, issue 3, pages 34503
High-resolution electron spin resonance spectroscopy of XeF • in solid argon. The hyperfine structure constants as a probe of relativistic effects in the chemical bonding properties of a heavy noble gas atom
Publication type: Journal Article
Publication date: 2004-12-28
Journal:
Journal of Chemical Physics
Quartile SCImago
Q1
Quartile WOS
Q1
Impact factor: 4.4
ISSN: 00219606, 10897690
Physical and Theoretical Chemistry
General Physics and Astronomy
Abstract
Xenon fluoride radicals were generated by solid-state chemical reactions of mobile fluorine atoms with xenon atoms trapped in Ar matrix. Highly resolved electron spin resonance spectra of XeF* were obtained in the temperature range of 5-25 K and the anisotropic hyperfine parameters were determined for magnetic nuclei 19F, 129Xe, and 131Xe using naturally occurring and isotopically enriched xenon. Signs of parallel and perpendicular hyperfine components were established from analysis of temperature changes in the spectra and from numerical solutions of the spin Hamiltonian for two nonequivalent magnetic nuclei. Thus, the complete set of components of hyperfine- and g-factor tensors of XeF* were obtained: 19F (Aiso=435, Adip=1249 MHz) and 129Xe (Aiso=-1340, Adip=-485 MHz); g(parallel)=1.9822 and g(perpendicular)=2.0570. Comparison of the measured hyperfine parameters with those predicted by density-functional theory (DFT) calculations indicates, that relativistic DFT gives true electron spin distribution in the 2Sigma+ ground-state, whereas nonrelativistic theory underestimates dramatically the electron-nuclear contact Fermi interaction (Aiso) on the Xe atom. Analysis of the obtained magnetic-dipole interaction constants (Adip) shows that fluorine 2p and xenon 5p atomic orbitals make a major contribution to the spin density distribution in XeF*. Both relativistic and nonrelativistic calculations give close magnetic-dipole interaction constants, which are in agreement with the measured values. The other relativistic feature is considerable anisotropy of g-tensor, which results from spin-orbit interaction. The orbital contribution appears due to mixing of the ionic 2Pi states with the 2Sigma+ ground state, and the spin-orbit interaction plays a significant role in the chemical bonding of XeF*.
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Citations by publishers
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Springer Nature
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- We do not take into account publications that without a DOI.
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- Statistics recalculated weekly.
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Misochko E. Ya. et al. High-resolution electron spin resonance spectroscopy of XeF • in solid argon. The hyperfine structure constants as a probe of relativistic effects in the chemical bonding properties of a heavy noble gas atom // Journal of Chemical Physics. 2004. Vol. 122. No. 3. p. 34503.
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Misochko E. Ya., Akimov A. V., Goldschleger I. U., Tyurin D. A., Laikov D. N. High-resolution electron spin resonance spectroscopy of XeF • in solid argon. The hyperfine structure constants as a probe of relativistic effects in the chemical bonding properties of a heavy noble gas atom // Journal of Chemical Physics. 2004. Vol. 122. No. 3. p. 34503.
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TY - JOUR
DO - 10.1063/1.1829058
UR - https://doi.org/10.1063%2F1.1829058
TI - High-resolution electron spin resonance spectroscopy of XeF • in solid argon. The hyperfine structure constants as a probe of relativistic effects in the chemical bonding properties of a heavy noble gas atom
T2 - Journal of Chemical Physics
AU - Misochko, Eugenii Ya
AU - Akimov, Alexander V
AU - Goldschleger, Ilya U.
AU - Tyurin, Danil A
AU - Laikov, Dimitri N
PY - 2004
DA - 2004/12/28 00:00:00
PB - American Institute of Physics (AIP)
SP - 34503
IS - 3
VL - 122
SN - 0021-9606
SN - 1089-7690
ER -
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@article{2004_Misochko,
author = {Eugenii Ya Misochko and Alexander V Akimov and Ilya U. Goldschleger and Danil A Tyurin and Dimitri N Laikov},
title = {High-resolution electron spin resonance spectroscopy of XeF • in solid argon. The hyperfine structure constants as a probe of relativistic effects in the chemical bonding properties of a heavy noble gas atom},
journal = {Journal of Chemical Physics},
year = {2004},
volume = {122},
publisher = {American Institute of Physics (AIP)},
month = {dec},
url = {https://doi.org/10.1063%2F1.1829058},
number = {3},
pages = {34503},
doi = {10.1063/1.1829058}
}
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Misochko, Eugenii Ya., et al. “High-resolution electron spin resonance spectroscopy of XeF • in solid argon. The hyperfine structure constants as a probe of relativistic effects in the chemical bonding properties of a heavy noble gas atom.” Journal of Chemical Physics, vol. 122, no. 3, Dec. 2004, p. 34503. https://doi.org/10.1063%2F1.1829058.
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