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Character and spectra of triplet states in short polyenes
1995 (English)In: Chemical Physics, ISSN 0301-0104, E-ISSN 1873-4421, Vol. 194, no 1, 19-31 p.Article in journal (Refereed) Published
Abstract [en]

Multi-configuration quadratic response calculations with complete account of the spin-orbit coupling operator are performed to study the singlet-triplet absorption and emission spectra of the short polyenes; ethene, trans-1,3-butadiene and trans-1,3,5-hexatriene molecules. The emission spectra are calculated from geometry optimized triplet states. The missing phosphorescence in these compounds are explained as a combination of small oscillator strengths and vibrational quenching. © 1995 Elsevier Science B.V. All rights reserved.

Place, publisher, year, edition, pages
1995. Vol. 194, no 1, 19-31 p.
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-198853DOI: 10.1016/0301-0104(95)00007-BScopus ID: 2-s2.0-0039182073OAI: oai:DiVA.org:kth-198853DiVA: diva2:1058578
Note

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