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

O. V. Gritsenko

Research output: Contribution to JournalArticleAcademicpeer-review

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.

Original languageEnglish
Pages (from-to)1-5
Number of pages5
JournalChemical Physics Letters
Volume682
DOIs
Publication statusPublished - 16 Aug 2017

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