TITLE

Ab initio characterization of electronically excited states in highly unsaturated hydrocarbons

AUTHOR(S)
Sobolewski, Andrzej L.; Adamowicz, Ludwik
PUB. DATE
January 1995
SOURCE
Journal of Chemical Physics;1/1/1995, Vol. 102 Issue 1, p394
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
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. © 1995 American Institute of Physics.
ACCESSION #
7615838

 

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