TY - JOUR
T1 - Shape similarity of charge-transfer (CT) excitation energy curves in a series of donor-acceptor complexes and its description with a transferable energy of CT orbital
AU - Gritsenko, O. V.
PY - 2017/8/16
Y1 - 2017/8/16
N2 - A simple nature of charge-transfer (CT) in the prototype complexes Dp-F2 (Dp=NH3, H2O) manifests itself in a very close shape of their CT excitation energy curves ωCT(R) along the donor-acceptor separation R. It affords a simple orbital description in terms of the CT orbitals (CTOs) obtained with a transformation of the virtual orbitals of the standard local density approximation (LDA). The transferable energy of the relevant CTO as a function of R closely approximates the common shape of ωCT(R), while the height of the individual curve is determined with the ionization potential of Dp.
AB - A simple nature of charge-transfer (CT) in the prototype complexes Dp-F2 (Dp=NH3, H2O) manifests itself in a very close shape of their CT excitation energy curves ωCT(R) along the donor-acceptor separation R. It affords a simple orbital description in terms of the CT orbitals (CTOs) obtained with a transformation of the virtual orbitals of the standard local density approximation (LDA). The transferable energy of the relevant CTO as a function of R closely approximates the common shape of ωCT(R), while the height of the individual curve is determined with the ionization potential of Dp.
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U2 - 10.1016/j.cplett.2017.05.064
DO - 10.1016/j.cplett.2017.05.064
M3 - Article
AN - SCOPUS:85020024181
VL - 682
SP - 1
EP - 5
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
ER -
