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

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 ◽

Cited By ~ 7

Author(s):

John R. Ball ◽

Colin Thomson

Keyword(s):

Electronic Structure ◽

Dipole Moment ◽

Hyperfine Coupling ◽

Coupling Constants ◽

Basis Sets ◽

Hartree Fock ◽

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 ◽

Basis Sets ◽

Gaussian Basis Sets ◽

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 ◽

Cited By ~ 16

Author(s):

Stefan Fau ◽

Rodney J. Bartlett

Keyword(s):

Hyperfine Coupling ◽

Coupling Constants ◽

Basis Sets ◽

Gaussian Basis Sets ◽

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 ◽

Cited By ~ 5

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 ◽

Nuclear degrees of freedom in calculated isotropic hyperfine coupling constants of the ethyl radical: a Feynman path integral – ab initio study

Chemical Physics Letters ◽

10.1016/j.cplett.2004.03.097 ◽

2004 ◽

Vol 389 (4-6) ◽

pp. 367-372 ◽

Cited By ~ 5

Author(s):

Joachim Schulte ◽

Michael C. Böhm ◽

Telesforo López-Ciudad ◽

Rafael Ramı́rez

Keyword(s):

Ab Initio ◽

Path Integral ◽

Degrees Of Freedom ◽

Hyperfine Coupling ◽

Coupling Constants ◽

Feynman Path Integral ◽

Ab Initio Study ◽

Feynman Path ◽

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 ◽

Cited By ~ 17

Author(s):

Ian Carmichael

Keyword(s):

Ab Initio ◽

Configuration Interaction ◽

Hyperfine Coupling ◽

Coupling Constants ◽

Ethyl Radical ◽

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 ◽

Cited By ~ 6

Author(s):

Alessandro Fortunelli ◽

Oriano Salvetti

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Hyperfine Coupling ◽

Coupling Constants ◽

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 ◽

Cited By ~ 42

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 ◽

Isotropic Hyperfine Coupling Constants ◽

Aminoxyl Radicals

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 ◽

Cited By ~ 10

Author(s):

Alessandro Fortunelli

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Hyperfine Coupling ◽

Coupling Constants ◽

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 ◽

Cited By ~ 28

Author(s):

Ian Carmichael

Keyword(s):

Ab Initio ◽

Configuration Interaction ◽

Hyperfine Coupling ◽

Coupling Constants ◽

Configuration Interaction Calculations

Isotropic Hyperfine Coupling Constants ◽