Ab initio characterization of electronically excited states in highly unsaturated hydrocarbons

Andrzej L. Sobolewski; Ludwik Adamowicz

doi:10.1063/1.469414

Ab initio characterization of electronically excited states in highly unsaturated hydrocarbons

Andrzej L. Sobolewski, Ludwik Adamowicz

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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 C_nH 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 language	English (US)
Pages (from-to)	394-399
Number of pages	6
Journal	The Journal of chemical physics
Volume	102
Issue number	1
DOIs	https://doi.org/10.1063/1.469414
State	Published - 1995

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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10.1063/1.469414

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title = "Ab initio characterization of electronically excited states in highly unsaturated hydrocarbons",

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.",

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year = "1995",

doi = "10.1063/1.469414",

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pages = "394--399",

journal = "The Journal of chemical physics",

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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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Ab initio characterization of electronically excited states in highly unsaturated hydrocarbons

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