Elsevier

Chemical Physics Letters

Volume 682, 16 August 2017, Pages 1-5
Chemical Physics Letters

Research paper
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

https://doi.org/10.1016/j.cplett.2017.05.064Get rights and content

Highlights

  • The shape of CT excitation curves is characteristic for a particular acceptor.

  • The energy of the CT orbital as a function of R provides this shape.

  • The height of the curve is determined with the IP of the donor.

Abstract

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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