Empirical Correction to Hartree–Fock–Slater S‐Electron Densities for Calculation of Contact Hyperfine Splittings

1970 ◽  
Vol 52 (9) ◽  
pp. 4914-4915 ◽  
Author(s):  
John H. Mackey ◽  
David E. Wood
Keyword(s):  
Electron Densities ◽  
Hartree Fock ◽  
Empirical Correction ◽  
Hyperfine Splittings

An Electron Spin Resonance Examination of Ferrocenylalkyl- and Aryl Ketyls

1972 ◽  
Vol 50 (12) ◽  
pp. 1825-1830 ◽  
Author(s):  
G. Bigam ◽  
John Hooz ◽  
Siegfried Linke ◽  
R. E. D. McClung ◽  
Melvyn W. Mosher ◽  
...  
Keyword(s):  
Electron Spin Resonance ◽  
Electron Spin ◽  
Free Electron ◽  
Hyperfine Splitting ◽  
Electron Densities ◽  
Spin Resonance ◽  
Hyperfine Splittings ◽  
Insight Into

Several ferrocenylalkyl- and aryl ketyls were generated and their e.s.r. spectra were recorded. Pentadeuterio-benzoylferrocene and benzoyl perdeuterioferrocene were synthesized. Analysis of the e.s.r. spectra of their corresponding ketyls enabled the determination of the hyperfine splitting constants of benzoylferrocene ketyl, and allowed an assignment of the electron densities at various positions in the molecule.A comparison of the magnitudes of the g-values for the ketyls derived from benzophenone (2.0034), benzoylferrocene (2.0062), and 2,2-dimethylpropanoylferrocene (2.0126), combined with the proton hyperfine splittings, gave some insight into the nature of the interaction of the free electron with the ferrocene system.

Influence of intermolecular interactions on multipole-refined electron densities

1999 ◽  
Vol 55 (1) ◽  
pp. 30-47 ◽  
Author(s):  
Mark A. Spackman ◽  
Patrick G. Byrom ◽  
Maria Alfredsson ◽  
Kersti Hermansson
Keyword(s):  
Intermolecular Interactions ◽  
X Ray Diffraction ◽  
Electron Densities ◽  
Weakly Bound ◽  
X Ray ◽  
Hartree Fock ◽  
Field Gradients ◽  
Second Moments ◽  
Hydrogen Bonded Systems ◽  
Hydrogen Bonded

This work examines the effect of intermolecular interactions on molecular properties derived from simulated X-ray diffraction data. Model X-ray data are computed from a superposition of ab initio molecular electron densities in the crystal, as well as from periodic crystal Hartree–Fock electron densities, for the hydrogen-bonded systems ice VIII, formamide and urea, as well as the weakly bound acetylene. The effects of intermolecular interactions on the electron density are illustrated at both infinite and finite data resolution, and it is concluded that multipole models are capable of quantitative retrieval of the interaction density, despite the known shortcomings of the radial functions in the model. Multipole refinement reveals considerable enhancement of the molecular dipole moment for hydrogen-bonded crystals, and negligible change in molecular second moments. Electric field gradients at H nuclei are significantly reduced in magnitude upon hydrogen bonding, and this change is also faithfully represented by the rigid pseudoatom model.

Analytical Hartree-Fock electron densities for singly charged cations and anions

1997 ◽  
Vol 98 (2-3) ◽  
pp. 129-136 ◽  
Author(s):  
Toshikatsu Koga ◽  
Hisashi Matsuyama
Keyword(s):  
Electron Densities ◽  
Hartree Fock ◽  
Singly Charged
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