scholarly journals 4-Component relativistic calculations of L3ionization and excitations for the isoelectronic species UO22+, OUN+and UN2

2016 ◽  
Vol 18 (31) ◽  
pp. 21010-21023 ◽  
Author(s):  
Christopher South ◽  
Avijit Shee ◽  
Debashis Mukherjee ◽  
Angela K. Wilson ◽  
Trond Saue
Keyword(s):  
Isoelectronic Series

4-Component relativistic calculations explore uranium 2p3/2ionization and excitation in the isoelectronic series UO22+, OUN+and UN2.

The methylenic sequence conformation in a series of isoelectronic molecules

1988 ◽  
Vol 66 (2) ◽  
pp. 341-347 ◽  
Author(s):  
Suzanne Deguire ◽  
François Brisse
Keyword(s):  
Solid State Nmr ◽  
Weighted Least Squares ◽  
Direct Methods ◽  
Aromatic Polyamide ◽  
Amide Group ◽  
Trans Conformation ◽  
A Value ◽  
Isoelectronic Series ◽  
Isoelectronic Molecules ◽  
Related Compounds

The crystal structures of 1,4-dibenzoylbutane, 2DBC, and ethyleneglycol dithiobenzoate, 2DBS, have been solved by direct methods in order to follow the evolution of the geometry and the conformation of the Y—CH2—CH2—Y sequence in the isoelectronic series of C6H5—CO—Y—CH2—CH2—Y—CO—C6H5 where Y = CH2, NH, O, and S. 2DBC is monoclinic, a = 7.750(4), b = 21.287(6), c = 8.905(2) Å, β = 100.55(3)°, Z = 4. 2DBS is also monoclinic, with a = 5.702(3), b = 16.171(15), c = 8.001(4) Å, β = 98.79(4)°, and Z = 2. Both compounds belong to the P21/n space group. The weighted least-squares refinements converged to Rw = 0.049 (2DBC) and 0.043 (2DBS). The conformation of the methylenic sequence is all-trans (2DBC) and g+tg− for 2DBS (t = trans, g = gauche). The ir spectra have absorptions at 1467, 1308, and 931 cm−1 (2DBC) and at 1408, 1239, and 727 cm−1 (2DBS), respectively, characteristic of the trans conformation of the Y—CH2—CH2—Y sequence. The 13C CP/MAS solid-state nmr spectra of these and other related compounds have been recorded. It is, in turn, possible to propose that the τ torsion angle between the amide group and the methylenic sequence, has a value of 85° in the aromatic polyamide, Nylon 2T.

Electron correlations in molecules. II. General trends derived for isoelectronic series

1986 ◽  
Vol 106 (1) ◽  
pp. 27-38 ◽  
Author(s):  
Andrzej M. Oleś ◽  
Frank Pfirsch ◽  
Werner Borrmann ◽  
Peter Fulde ◽  
Michael C. Böhm
Keyword(s):  
Electron Correlations ◽  
Isoelectronic Series

The influence of charge on nuclear magnetic resonance isotope effects

1987 ◽  
Vol 65 (12) ◽  
pp. 2707-2712 ◽  
Author(s):  
Roderick E. Wasylishen ◽  
Neil Burford
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Isotope Effects ◽  
Heavy Atom ◽  
Coupling Constants ◽  
Molecular Orbital Calculations ◽  
Isoelectronic Series ◽  
Deuterium Isotope Effects ◽  
Charged Ions ◽  
Nuclear Magnetic

Deuterium isotope effects on the 31P shielding constants and spin–spin coupling constants in the isoelectronic series, PH2−, PH3, PH4+, are examined. Also, deuterium isotope effects on the nuclear magnetic resonance parameters of SnH3− are examined and compared with our earlier results on SnH4 and SnH3+. The experimental results are analyzed using the models of Jameson and Osten. In each isoelectronic series it is found that the isotope effects on the heavy atom chemical shifts are largest for the negatively charged ions and essentially zero for the positively charged ions, as predicted by recent molecular orbital calculations. The primary isotope effects on J(A,H) are positive for all species containing lone-pair electrons, otherwise Δp1J(A,H) is negative. The primary and secondary isotope effects on J(Sn,H) in the SnH3− ion are the largest reported to date.

Application of Cusp-Satisfying Orbitals to Some Two-Electron Systems

1972 ◽  
Vol 50 (17) ◽  
pp. 2887-2890
Author(s):  
J. E. Brown ◽  
D. P. Chong
Keyword(s):  
Electron Density ◽  
Hydrogen Molecule ◽  
Lithium Atom ◽  
Electron Systems ◽  
Isoelectronic Series ◽  
Helium Isoelectronic Series

The kind of cusp-satisfying orbitals used earlier for the lithium atom is tested on the helium isoelectronic series and the hydrogen molecule. Excellent values are obtained for the electron density at the nucleus, Qe(0), for the atoms. The results for various wavefunctions for the hydrogen molecule are not as systematic, but are still quite reasonable.

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