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

Download Full-text

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

Download Full-text

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

Download Full-text

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 ◽

Download Full-text

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

Download Full-text

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

Download Full-text

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

Download Full-text

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

Download Full-text

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

Download Full-text

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

Download Full-text

Density-functional-theory calculations of isotropic hyperfine coupling constants of radicals

Chemical Physics Letters ◽

10.1016/0009-2614(94)87112-4 ◽

1994 ◽

Vol 225 (4-6) ◽

pp. 462-466 ◽

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

Download Full-text