Ab initio characterization of electronically excited states in highly unsaturated hydrocarbons

Andrzej L. Sobolewski, Ludwik Adamowicz

Research output: Contribution to journalArticle

39 Scopus citations

Abstract

The results of extensive electronic structure calculations performed for a series of molecules: (CC)nH, H(CC)nH+ for n=2,3,4 and for (CC)3H- and H(CC)3H- are presented. The theoretical scheme is based on the complete-active-space self-consistent-field (CASSCF) method, with remaining dynamic electron correlation effects added in the subsequent step with the use of the second-order perturbation theory with the CASSCF wave function as the reference state (CASPT2). The results support the hypothesis of Fulara et al [Nature 336, 439 (1993)] that the 2Π→2Π electronic transitions in the series of CnH radicals might be responsible for some of the "diffuse interstellar bands" observed in the visible and near-infrared spectra of stars located on the far side of diffuse interstellar clouds.

Original languageEnglish (US)
Pages (from-to)394-399
Number of pages6
JournalThe Journal of Chemical Physics
Volume102
Issue number1
DOIs
StatePublished - Jan 1 1995

ASJC Scopus subject areas

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

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