Ab initio characterization of electronically excited states in highly unsaturated hydrocarbons

Andrzej L. Sobolewski, Ludwik Adamowicz

Research output: Contribution to journalArticle

38 Citations (Scopus)

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
StatePublished - 1995

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Electron correlations
Wave functions
Hydrocarbons
Excited states
Stars
Electronic structure
self consistent fields
hydrocarbons
diffuse interstellar bands
Infrared radiation
Molecules
excitation
infrared spectra
perturbation theory
wave functions
electronic structure
stars
electronics
molecules
electrons

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Ab initio characterization of electronically excited states in highly unsaturated hydrocarbons. / Sobolewski, Andrzej L.; Adamowicz, Ludwik.

In: The Journal of Chemical Physics, Vol. 102, No. 1, 1995, p. 394-399.

Research output: Contribution to journalArticle

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