The nature of electronic excitations in singly bonded C60 dimer

A. Lázár, P. Surján

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

Studying excited states of molecules is rather demanding computationally, and available theoretical methods usually lack a transparent interpretation scheme. Interpretation of electronic spectra is especially important if two or more fragments can be identified in the system. We developed a method to characterize different excited states in dimer molecules. Localized dimer wave functions are determined in the following manner. Isolated monomer wave functions are projected into the exact subspace of dimer orbitals leading to nonorthogonal localized MOs. Orthogonal localized MOs emerge from these by Lowdin's procedure. The resulting orbitals have the characteristic feature that they are localized either on monomer 'A', or monomer 'B', but they preserve the local intramolecular symmetries within both fragments. In terms of these orbitals an all-single CI calculation is executed. Inspecting the CI eigenvectors, the excitations can easily be classified as to their localized vs charge transfer characters (A → A, B → B, A → B, and B → A). This procedure was used in studying excited states of the singly bonded covalent buckminster-fullerene dimer. (C) 2000 Published by Elsevier Science B.V.

Original languageEnglish
Pages (from-to)369-377
Number of pages9
JournalJournal of Molecular Structure: THEOCHEM
Volume501-502
DOIs
Publication statusPublished - Apr 28 2000

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Dimers
dimers
Excited states
monomers
Monomers
Wave functions
electronics
orbitals
excitation
fragments
wave functions
Fullerenes
Molecules
Eigenvalues and eigenfunctions
electronic spectra
fullerenes
Charge transfer
molecules
eigenvectors
charge transfer

Keywords

  • C dimer
  • Electronic excitations
  • Localized and charge transfer excitations

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Computational Theory and Mathematics
  • Atomic and Molecular Physics, and Optics

Cite this

The nature of electronic excitations in singly bonded C60 dimer. / Lázár, A.; Surján, P.

In: Journal of Molecular Structure: THEOCHEM, Vol. 501-502, 28.04.2000, p. 369-377.

Research output: Contribution to journalArticle

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