New Gaussian Basis Sets for Highly Accurate Calculations of Isotropic Hyperfine Coupling Constants al Hydrogen

Journal of Al-Nahrain University-Science ◽

10.22401/jnus.8.2.30 ◽

2005 ◽

Vol 8 (2) ◽

pp. 152-161

Author(s):

Afaf R. Al Derzi ◽

◽

Stefan Fau ◽

Keyword(s):

Hyperfine Coupling ◽

Coupling Constants ◽

Gaussian Basis Sets ◽

Hyperfine Coupling Constants ◽

Isotropic Hyperfine Coupling ◽

Isotropic Hyperfine Coupling Constants

Download Full-text

Gaussian Basis Sets for Highly Accurate Calculations of Isotropic Hyperfine Coupling Constants at Hydrogen

The Journal of Physical Chemistry A ◽

10.1021/jp0276294 ◽

2003 ◽

Vol 107 (34) ◽

pp. 6648-6655 ◽

Author(s):

Stefan Fau ◽

Rodney J. Bartlett

Keyword(s):

Hyperfine Coupling ◽

Coupling Constants ◽

Gaussian Basis Sets ◽

Hyperfine Coupling Constants ◽

Isotropic Hyperfine Coupling ◽

Isotropic Hyperfine Coupling Constants

Download Full-text

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

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

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

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

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