Zobrazeno 1 - 10 of 50 pro vyhledávání: '"Helge Johansen"'
1
Ab initio calculation of the electronic structure and geometry of Ni(CH3)2
Autor: B. Roos, Helge Johansen
Publikováno v: International Journal of Quantum Chemistry. 8:137-143
Ab initio MO-SCF-LCAO calculations have been carried out for the high- and low-spin configurations of the Ni(CH3)2 complex. The nickel-to-carbon bond length, the bond angle at the nickel atom, and the bond strength have been investigated, and it has
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::9cd4e9a9159ecc503207500050ae4aaf
https://doi.org/10.1002/qua.560080817
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7
Theoretical study of electron density topologies and atomic populations in selected iron complexes
Autor: Helge Johansen, Kim Mandix
Publikováno v: The Journal of Physical Chemistry. 96:7261-7265
Ab initio Hartree-Fock multiconfigurational self-consistent-field and configuration-interaction calculations have been performed for the hexaaqua and hexacyanide complexes of Fe(II) and Fe(III). The electron density and the bonding is analyzed using
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::fc9e06caaa8e7fa4b00cf0ee895afbed
https://doi.org/10.1021/j100197a025
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8
Theoretical analysis of the spin density of CrF3−6 in K2NaCrF6
Autor: Kristine Pierloot, Helge Johansen, Luc G. Vanquickenborne
Publikováno v: Chemical Physics Letters. 193:231-235
The spin-density distribution of the ground state of CrF 3− 6 in K 2 NaCrF 6 has been investigated, using the size-extensive averaged coupled pair functional method in a Gaussian basis set of atomic natural orbitals. Calculations correlating up to
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::87aa940210e882c1bdead1ef5bd31b55
https://doi.org/10.1016/0009-2614(92)85660-3
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9
Analysis of a configuration interaction calculation for a charge transfer transition in MnO4
Autor: Helge Johansen
Publikováno v: Molecular Physics. 49:1209-1216
An analysis of the electron density distribution in the excited 1 1 T 2 state of the permanganate ion is presented. Based upon a configuration inter-action calculation, it is shown how the charge transfer excitations lead to transfer of density from
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::91bfc6e7bb1183905c63b9f484493577
https://doi.org/10.1080/00268978300101881
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10
Ab initio RHF, CI, and MC SCF calculations on the vanadyl ion
Autor: Helge Johansen, Kiyoshi Tanaka
Publikováno v: Chemical Physics Letters. 116:155-159
The electronic structure of the vanadyl ion has been calculated in fields of monopoles and dipoles using RHF, CI and MC SCF methods. The MC SCF calculations use the complete active space formalism. The results show a strong participation of the vanad
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::2301c6a7d703e493c9a98fd9e7c508cb
https://doi.org/10.1016/0009-2614(85)80145-7
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