Molecular structures, vibrational frequencies and isotropic hyperfine coupling constants of FeF3 and MnF2: an ab initio molecular orbital study

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(99)00004-4 ◽

1999 ◽

Vol 488 (1-3) ◽

pp. 195-206 ◽

Author(s):

G. Scholz ◽

R. Stösser

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Hyperfine Coupling ◽

Vibrational Frequencies ◽

Molecular Structures ◽

Coupling Constants ◽

Hyperfine Coupling Constants ◽

Molecular Orbital Study ◽

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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Ab initio quadratic configuration interaction calculation of the isotropic hyperfine coupling constants in the ethyl radical

The Journal of Physical Chemistry ◽

10.1021/j100169a029 ◽

1991 ◽

Vol 95 (16) ◽

pp. 6198-6201 ◽

Author(s):

Ian Carmichael

Keyword(s):

Ab Initio ◽

Configuration Interaction ◽

Hyperfine Coupling ◽

Coupling Constants ◽

Hyperfine Coupling Constants ◽

Ethyl Radical ◽

Isotropic Hyperfine Coupling ◽

Isotropic Hyperfine Coupling Constants

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Ab initio calculations of isotropic hyperfine coupling constants in β-ketoenolyl radicals

Journal of Molecular Structure THEOCHEM ◽

10.1016/0166-1280(93)87207-t ◽

1993 ◽

Vol 287 ◽

pp. 89-92 ◽

Author(s):

Alessandro Fortunelli ◽

Oriano Salvetti

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Hyperfine Coupling ◽

Coupling Constants ◽

Hyperfine Coupling Constants ◽

Isotropic Hyperfine Coupling ◽

Isotropic Hyperfine Coupling Constants

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Spin Density Distribution of α-Nitronyl Aminoxyl Radicals from Experimental and ab Initio Calculated ESR Isotropic Hyperfine Coupling Constants

Journal of the American Chemical Society ◽

10.1021/ja0004884 ◽

2000 ◽

Vol 122 (46) ◽

pp. 11393-11405 ◽

Author(s):

Joan Cirujeda ◽

José Vidal-Gancedo ◽

Oriol Jürgens ◽

Fernando Mota ◽

Juan J. Novoa ◽

...

Keyword(s):

Density Distribution ◽

Ab Initio ◽

Spin Density ◽

Hyperfine Coupling ◽

Spin Density Distribution ◽

Coupling Constants ◽

Hyperfine Coupling Constants ◽

Isotropic Hyperfine Coupling ◽

Isotropic Hyperfine Coupling Constants ◽

Aminoxyl Radicals

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Ab initio calculations of isotropic hyperfine coupling constants in ?-ketoenolyl radicals

International Journal of Quantum Chemistry ◽

10.1002/qua.560520110 ◽

1994 ◽

Vol 52 (1) ◽

pp. 97-108 ◽

Author(s):

Alessandro Fortunelli

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Hyperfine Coupling ◽

Coupling Constants ◽

Hyperfine Coupling Constants ◽

Isotropic Hyperfine Coupling ◽

Isotropic Hyperfine Coupling Constants

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Ab initio quadratic configuration interaction calculations of isotropic hyperfine coupling constants

The Journal of Physical Chemistry ◽

10.1021/j100154a025 ◽

1991 ◽

Vol 95 (1) ◽

pp. 108-111 ◽

Author(s):

Ian Carmichael

Keyword(s):

Ab Initio ◽

Configuration Interaction ◽

Hyperfine Coupling ◽

Coupling Constants ◽

Hyperfine Coupling Constants ◽

Isotropic Hyperfine Coupling ◽

Isotropic Hyperfine Coupling Constants ◽

Configuration Interaction Calculations

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Feynman path integral – ab initio study of the isotropic hyperfine coupling constants of the muonium substituted ethyl radical CH2MuCH2

Chemical Physics Letters ◽

10.1016/j.cplett.2004.12.053 ◽

2005 ◽

Vol 402 (4-6) ◽

pp. 346-351 ◽

Author(s):

Rafael Ramírez ◽

Joachim Schulte ◽

Michael C. Böhm

Keyword(s):

Ab Initio ◽

Path Integral ◽

Hyperfine Coupling ◽

Coupling Constants ◽

Feynman Path Integral ◽

Ab Initio Study ◽

Feynman Path ◽

Hyperfine Coupling Constants ◽

Isotropic Hyperfine Coupling ◽

Isotropic Hyperfine Coupling Constants

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An AB initio molecular orbital study of the NF2 and N2F4 molecules, and ESR hyperfine coupling constants in NF2

Chemical Physics ◽

10.1016/0301-0104(74)80068-6 ◽

1974 ◽

Vol 3 (2) ◽

pp. 271-276 ◽

Author(s):

A. Hinchliffe ◽

J.C. Cobb

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Hyperfine Coupling ◽

Coupling Constants ◽

Hyperfine Coupling Constants ◽

Molecular Orbital Study ◽

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An ab initio study of the electronic structure and isotropic hyperfine coupling constants of HCO, FCO, and HBF using different gaussian basis sets

International Journal of Quantum Chemistry ◽

10.1002/qua.560080832 ◽

2009 ◽

Vol 8 (S8) ◽

pp. 277-284 ◽

Author(s):

Colin Thomson ◽

Douglas A. Brotchie

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Hyperfine Coupling ◽

Coupling Constants ◽

Ab Initio Study ◽

Gaussian Basis Sets ◽

Hyperfine Coupling Constants ◽

Isotropic Hyperfine Coupling ◽

Isotropic Hyperfine Coupling Constants

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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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