TY - JOUR
T1 - Ab initio characterization of electronically excited states in highly unsaturated hydrocarbons
AU - Sobolewski, Andrzej L.
AU - Adamowicz, Ludwik
PY - 1995
Y1 - 1995
N2 - 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.
AB - 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.
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U2 - 10.1063/1.469414
DO - 10.1063/1.469414
M3 - Article
AN - SCOPUS:36449005940
SN - 0021-9606
VL - 102
SP - 394
EP - 399
JO - The Journal of chemical physics
JF - The Journal of chemical physics
IS - 1
ER -