Communication: Spin densities within a unitary group based spin-adapted open-shell coupled-cluster theory: Analytic evaluation of isotropic hyperfine-coupling constants for the combinatoric open-shell coupled-cluster scheme

Isotropic Hyperfine Coupling Constants ◽

Spin Densities

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 ◽

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 ◽

Cited By ~ 1

Author(s):

S. L. Fiedler ◽

J. Eloranta

Keyword(s):

Hyperfine Coupling ◽

Coupling Constants ◽

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 ◽

Cited By ~ 36

Author(s):

B. Engels

Keyword(s):

Hyperfine Coupling ◽

Coupling Constants ◽

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

10.1016/0009-2614(95)00163-x ◽

1995 ◽

Vol 235 (5-6) ◽

pp. 614-616 ◽

Cited By ~ 11

Author(s):

Nobuhiko Ishii ◽

Tatsuo Shimizu

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Hyperfine Coupling ◽

Density Functional Theory Calculations ◽

Coupling Constants ◽

Functional Theory ◽

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

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 ◽

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 ◽

Cited By ~ 3

Author(s):

Jussi Eloranta ◽

Reijo Suontamo ◽

Mikko Vuolle

Keyword(s):

Molecular Orbital ◽

Hyperfine Coupling ◽

Coupling Constants ◽

Cation Radicals ◽

Molecular Orbital Study ◽

Orbital Study ◽

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 ◽

Cited By ~ 11

Author(s):

Xing Chen ◽

Zilvinas Rinkevicius ◽

Zexing Cao ◽

Kenneth Ruud ◽

Hans Ågren

Keyword(s):

Hyperfine Coupling ◽

Zero Point ◽

Polyatomic Molecules ◽

Coupling Constants ◽

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

10.1016/0009-2614(94)87112-4 ◽

1994 ◽

Vol 225 (4-6) ◽

pp. 462-466 ◽

Cited By ~ 13

Author(s):

Nobuhiko Ishii ◽

Tatsuo Shimizu

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Hyperfine Coupling ◽

Density Functional Theory Calculations ◽

Coupling Constants ◽

Functional Theory ◽

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

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 ◽

Nonempirical Evaluation of π‐Electron Charge‐Density Dependence of Proton Isotropic Hyperfine Coupling Constants. An Application of the Valence‐State Model

The Journal of Chemical Physics ◽

10.1063/1.1841135 ◽

1967 ◽

Vol 46 (7) ◽

pp. 2854-2855 ◽

Cited By ~ 5

Author(s):

Kenneth G. Kay ◽

Harris J. Silverstone

Keyword(s):

Charge Density ◽

Density Dependence ◽

Valence State ◽

Hyperfine Coupling ◽

Coupling Constants ◽

State Model ◽

Electron Charge ◽

Electron Charge Density ◽