Geometric and electronic structures of V2C-2 and V2C2 studied by photoelectron spectroscopy and density-functional calculations

Kensuke Tono, Akira Terasaki, Toshiaki Ohta, Tamotsu Kondow

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Abstract

The electronic and geometric structures of V2C2- were investigated by photoelectron spectroscopy (PES) and density-functional theory (DFT). The experimental PES spectrum was compared with the simulated ones for several low-energy isomers obtained by the structural optimization procedure. The spectrum is found to be best reproduced by the most stable isomer, which has a doublet spin multiplicity and a planar distorted four-membered-ring geometry with a transannular V-C bonding. The VC2 subunit in V2C2- is almost identical with the optimized structure of free VC2. The DFT study of V2C2 shows that it has the singlet ground state with a geometry similar to that of the anion.

Original languageEnglish
Pages (from-to)135-141
Number of pages7
JournalChemical Physics Letters
Volume351
Issue number1-2
DOIs
Publication statusPublished - Jan 4 2002
Externally publishedYes

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All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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