Ab initio calculations of electronically excited states of cyano-substituted polyacetylene cations

Jong Myung Lee, Ludwik Adamowicz

Research output: Contribution to journalArticlepeer-review

9 Scopus citations

Abstract

The transition energies for the lowest energy π→π* electronic excitations are calculated with the complete active space self-consistent field method (CASSCF) and with the complete active space second-order perturbation theory method (CASPT2) for the linear cyano-substituted polyacetylene cations, H-Cn-CN+, n = 4-11, and NC-Cn-CN+, n = 2-10. These systems are models for an important class of interstellar species. We demonstrate the utility of the theoretical calculations in assigning the experimental spectra.

Original languageEnglish (US)
Pages (from-to)897-906
Number of pages10
JournalSpectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Volume57
Issue number4
DOIs
StatePublished - Mar 15 2001

Keywords

  • Complete active space self-consistent field method (CASSCF)
  • Electronic excitations
  • Interstellar species
  • Polyacetylene cations
  • Transitions energies

ASJC Scopus subject areas

  • Analytical Chemistry
  • Atomic and Molecular Physics, and Optics
  • Instrumentation
  • Spectroscopy

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