Ipsocentric ring currents in density functional theory
until further notice
SourceChemical Physics Letters, 449, 4, (2007), pp. 347-353
Article / Letter to editor
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Electronic Structure of Materials
Chemical Physics Letters
SubjectElectronic Structure of Materials
The ipsocentric approach to calculation of induced current density is implemented at the DFT level of theory. CTOCD-DZ maps of the current density calculated at the B3LYP and PBE DFT levels of theory are presented for benzene, planarised cyclooctatetraene, the phenalenyl cation and anion, their boron- and nitrogen-containing analogues, and the Al2_ 4 ion. Complete qualitative agreement is found between these plots, and those obtained at the coupled Hartree�Fock level, serving to show the robust nature of the orbital model of ring current and the underlying insights gained from the ipsocentric approach.
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