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

Joachim Schulte; Michael C. Böhm; Telesforo López-Ciudad; Rafael Ramı́rez

doi:10.1016/j.cplett.2004.03.097

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 ◽

Isotropic Hyperfine Coupling ◽

Isotropic Hyperfine Coupling Constants

Download Full-text

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 ◽

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 ◽

Cited By ~ 8

Author(s):

Colin Thomson ◽

Douglas A. Brotchie

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Hyperfine Coupling ◽

Coupling Constants ◽

Basis Sets ◽

Ab Initio Study ◽

Gaussian Basis Sets ◽

Hyperfine Coupling Constants ◽

Isotropic Hyperfine Coupling ◽

Isotropic Hyperfine Coupling Constants

Download Full-text

Theoretical study of the nuclear degrees of freedom in the isotropic and anisotropic hyperfine coupling constants of the C2H5radical: a Feynman path integral–density functional approach

Molecular Physics ◽

10.1080/00268970412331303369 ◽

2005 ◽

Vol 103 (1) ◽

pp. 105-127 ◽

Cited By ~ 4

Author(s):

Joachim Schulte ◽

Michael C. Böhm * ◽

Rafael Ramírez * ◽

Telesforo López-Ciudad

Keyword(s):

Density Functional ◽

Degrees Of Freedom ◽

Hyperfine Coupling ◽

Theoretical Study ◽

Functional Approach ◽

Coupling Constants ◽

Feynman Path Integral ◽

Feynman Path ◽

Integral Density ◽

Anisotropic Hyperfine

Download Full-text

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 ◽

Hyperfine Coupling Constants ◽

Ethyl Radical ◽

Isotropic Hyperfine Coupling ◽

Isotropic Hyperfine Coupling Constants

Download Full-text

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 ◽

Hyperfine Coupling Constants ◽

Isotropic Hyperfine Coupling ◽

Isotropic Hyperfine Coupling Constants

Download Full-text

Theoretical Analysis of Heteroaromatic Thioaminyl Radicals. Part 1: A Comparison of Ab Initio and Density Functional Methods in Calculations of Molecular Geometry and Isotropic Hyperfine Coupling Constants†

The Journal of Physical Chemistry A ◽

10.1021/jp003459o ◽

2001 ◽

Vol 105 (32) ◽

pp. 7615-7625 ◽

Cited By ~ 20

Author(s):

Piotr Kaszynski

Keyword(s):

Theoretical Analysis ◽

Ab Initio ◽

Density Functional ◽

Hyperfine Coupling ◽

Molecular Geometry ◽

Coupling Constants ◽

Density Functional Methods ◽

Functional Methods ◽

Isotropic Hyperfine Coupling ◽

Isotropic Hyperfine Coupling Constants

Download Full-text

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 ◽

Hyperfine Coupling Constants ◽

Isotropic Hyperfine Coupling ◽

Isotropic Hyperfine Coupling Constants ◽

Aminoxyl Radicals

Download Full-text

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 ◽

Hyperfine Coupling Constants ◽

Isotropic Hyperfine Coupling ◽

Isotropic Hyperfine Coupling Constants

Download Full-text

Influence of nuclear fluctuations on the NMR parameters of bullvalene: A Feynman path integral – Ab initio study

Chemical Physics Letters ◽

10.1016/j.cplett.2006.10.083 ◽

2006 ◽

Vol 432 (4-6) ◽

pp. 579-584 ◽

Cited By ~ 7

Author(s):

Joachim Schulte ◽

Rafael Ramírez ◽

Michael C. Böhm

Keyword(s):

Ab Initio ◽

Path Integral ◽

Feynman Path Integral ◽

Ab Initio Study ◽

Feynman Path ◽

Nmr Parameters

Download Full-text

Nuclear quantum effects in calculated NMR shieldings of ethylene; a Feynman path integral – ab initio study

Chemical Physics Letters ◽

10.1016/s0009-2614(00)01232-x ◽

2000 ◽

Vol 332 (1-2) ◽

pp. 117-124 ◽

Cited By ~ 22

Author(s):

Michael C Böhm ◽

Joachim Schulte ◽

Rafael Ramı́rez

Keyword(s):

Ab Initio ◽

Path Integral ◽

Quantum Effects ◽

Feynman Path Integral ◽

Ab Initio Study ◽

Feynman Path ◽

Nuclear Quantum Effects

Download Full-text