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A search for a low-lying excited1 a state in 1,3,5-hexatriene

✍ Scribed by A.J. Twarowski; D.S. Kliger


Publisher
Elsevier Science
Year
1977
Tongue
English
Weight
543 KB
Volume
50
Category
Article
ISSN
0009-2614

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✦ Synopsis


The two-photon ab\orptron spectrum of 1,3,5-hexatnene has been investigated using Uierrnal blooming techniques. The spcctrtul; probes c.\cltcc! states 1y111.q 4.1. eV to 6.5 eV above the ground stare. The mvestlgation does not reveal the cxcitcd 'Ai stdk predlctcd, by Pl'P Laklklt!ons With wlgk! PhlS doclbfc Cxcltatrorl co!IfigUratiOrl mtcractlon, to lie in this energy range.

Ca.lculntmn\ of two-plloton cross mztlons indicate that the two-photon trarwtion to tflis low-lying 'Ai state would be wcnk In spite of the f,ict that tlic transition is symmetry zhwed. f . htroduction In 1972, Ifudson and Kohlcr [I J rcportcd a weak transition in the mixed crystal spectrum of 1 &diphenyl-OCtateklenC (DPO) at an cncrgy slightly below that of tllc well-k:mwn, Jlowcd transitloi!


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Ab initio theoretical description of low
✍ D.A. Luippold πŸ“‚ Article πŸ“… 1976 πŸ› Elsevier Science 🌐 English βš– 593 KB

Excitation energies and out-of-plane spatial character tz2) of the lowest nn\* sinplet and triplet states of tranr-1-3&hexatricne were described as a function of various basis sets and ciectron correlation procedures. Confiration interaction (Cl) utilized all single and double excitations, (1+2)CI,