A theoretical study of the temperature dependence of isotropic hyperfine coupling constants for the ·CH3and ·CH2OH radicals

Molecular Physics ◽

10.1080/00268977800100381 ◽

1978 ◽

Vol 35 (2) ◽

pp. 525-539 ◽

Author(s):

B.T. Sutcliffe ◽

C. Gaze

Keyword(s):

Temperature Dependence ◽

Hyperfine Coupling ◽

Theoretical Study ◽

Coupling Constants ◽

Hyperfine Coupling Constants ◽

Isotropic Hyperfine Coupling ◽

Isotropic Hyperfine Coupling Constants

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Temperature dependence of the isotropic hyperfine coupling constants in 1,4-hydroquinone and 1,4-dihydroxynaphthalene cation radicals

Magnetic Resonance in Chemistry ◽

10.1002/(sici)1097-458x(199802)36:2<98::aid-omr228>3.0.co;2-q ◽

1998 ◽

Vol 36 (2) ◽

pp. 98-103 ◽

Author(s):

Jussi Eloranta ◽

Mikko Vuolle

Keyword(s):

Temperature Dependence ◽

Hyperfine Coupling ◽

Coupling Constants ◽

Hyperfine Coupling Constants ◽

Cation Radicals ◽

Isotropic Hyperfine Coupling ◽

Isotropic Hyperfine Coupling Constants

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Theoretical Study on Isotropic Hyperfine Coupling Constants of Second‐Row Elements in π‐Electron Radicals

The Journal of Chemical Physics ◽

10.1063/1.1671572 ◽

1969 ◽

Vol 50 (8) ◽

pp. 3482-3492 ◽

Author(s):

Teijiro Yonezawa ◽

Takashi Kawamura ◽

Hiroshi Kato

Keyword(s):

Hyperfine Coupling ◽

Theoretical Study ◽

Coupling Constants ◽

Hyperfine Coupling Constants ◽

Isotropic Hyperfine Coupling ◽

Isotropic Hyperfine Coupling Constants

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Theoretical study of isotropic hyperfine coupling constants in small radicals by MINDO/3 method

Canadian Journal of Chemistry ◽

10.1139/v79-510 ◽

1979 ◽

Vol 57 (23) ◽

pp. 3126-3134 ◽

Author(s):

Prabhat K. K. Pandey ◽

P. Chandra

Keyword(s):

Hyperfine Coupling ◽

Theoretical Study ◽

Coupling Constants ◽

Hyperfine Coupling Constants ◽

Isotropic Hyperfine Coupling ◽

Isotropic Hyperfine Coupling Constants ◽

Hyperfine Couplings

Isotropic hyperfine coupling constants for 1H, 13C, 14N, 17O, and 19F nuclei in a large number of small radicals as obtained by the SCF-MO-LCAO-UHF-MINDO/3 scheme are presented. It is seen that whereas calculated 1H, 13C, and 14N hyperfine couplings agree fairly well with experiment, the agreement is not so satisfactory for 17O and 19F couplings.

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Effects of static and dynamic perturbations on isotropic hyperfine coupling constants in some quinone radicals

Magnetic Resonance in Chemistry ◽

10.1002/mrc.1521 ◽

2005 ◽

Vol 43 (3) ◽

pp. 231-234 ◽

Author(s):

S. L. Fiedler ◽

J. Eloranta

Keyword(s):

Hyperfine Coupling ◽

Coupling Constants ◽

Hyperfine Coupling Constants ◽

Isotropic Hyperfine Coupling ◽

Isotropic Hyperfine Coupling Constants

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Benchmarking Isotropic Hyperfine Coupling Constants Using (QTP) DFT functionals and Coupled Cluster Theory

The Journal of Chemical Physics ◽

10.1063/5.0069928 ◽

2021 ◽

Author(s):

Zachary Wayne Windom ◽

Ajith Perera ◽

Rodney J. Bartlett

Keyword(s):

Hyperfine Coupling ◽

Coupling Constants ◽

Coupled Cluster ◽

Coupled Cluster Theory ◽

Cluster Theory ◽

Hyperfine Coupling Constants ◽

Isotropic Hyperfine Coupling ◽

Isotropic Hyperfine Coupling Constants

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Study of influences of various excitation classes onab initio calculated isotropic hyperfine coupling constants

Theoretica Chimica Acta ◽

10.1007/bf01122433 ◽

1993 ◽

Vol 86 (5) ◽

pp. 429-437 ◽

Author(s):

B. Engels

Keyword(s):

Hyperfine Coupling ◽

Coupling Constants ◽

Hyperfine Coupling Constants ◽

Isotropic Hyperfine Coupling ◽

Isotropic Hyperfine Coupling Constants

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Density functional theory calculations of isotropic hyperfine coupling constants of atoms and monohydrides

Chemical Physics Letters ◽

10.1016/0009-2614(95)00163-x ◽

1995 ◽

Vol 235 (5-6) ◽

pp. 614-616 ◽

Author(s):

Nobuhiko Ishii ◽

Tatsuo Shimizu

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Hyperfine Coupling ◽

Density Functional Theory Calculations ◽

Coupling Constants ◽

Functional Theory ◽

Hyperfine Coupling Constants ◽

Isotropic Hyperfine Coupling ◽

Isotropic Hyperfine Coupling Constants

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The electronic structure of 2∑+ boron monosulphide. Comparison of GTO and STO basis sets in near Hartree-Fock calculations of the energy, dipole moment, and isotropic hyperfine coupling constants

Chemical Physics Letters ◽

10.1016/0009-2614(75)85673-9 ◽

1975 ◽

Vol 36 (1) ◽

pp. 6-10 ◽

Author(s):

John R. Ball ◽

Colin Thomson

Keyword(s):

Electronic Structure ◽

Dipole Moment ◽

Hyperfine Coupling ◽

Coupling Constants ◽

Hyperfine Coupling Constants ◽

Hartree Fock ◽

Isotropic Hyperfine Coupling ◽

Isotropic Hyperfine Coupling Constants

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Molecular orbital study of the isotropic hyperfine coupling constants of hydroquinone and tetramethylhydroquinone cation radicals

Journal of the Chemical Society Faraday Transactions ◽

10.1039/a701894k ◽

1997 ◽

Vol 93 (18) ◽

pp. 3313-3317 ◽

Author(s):

Jussi Eloranta ◽

Reijo Suontamo ◽

Mikko Vuolle

Keyword(s):

Molecular Orbital ◽

Hyperfine Coupling ◽

Coupling Constants ◽

Hyperfine Coupling Constants ◽

Cation Radicals ◽

Molecular Orbital Study ◽

Orbital Study ◽

Isotropic Hyperfine Coupling ◽

Isotropic Hyperfine Coupling Constants

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Zero-point vibrational corrections to isotropic hyperfine coupling constants in polyatomic molecules

Physical Chemistry Chemical Physics ◽

10.1039/c0cp01443e ◽

2011 ◽

Vol 13 (2) ◽

pp. 696-707 ◽

Author(s):

Xing Chen ◽

Zilvinas Rinkevicius ◽

Zexing Cao ◽

Kenneth Ruud ◽

Hans Ågren

Keyword(s):

Hyperfine Coupling ◽

Polyatomic Molecules ◽

Coupling Constants ◽

Hyperfine Coupling Constants ◽

Isotropic Hyperfine Coupling ◽

Isotropic Hyperfine Coupling Constants

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