Effect of a heavy atom in the S 1(ππ*) ↝ T 1(ππ*) nonradiative transition. 9,10-Dichloroanthracene

Autor:	V. G. Klimenko, R. N. Nurmukhametov, E. A. Gastilovich, N. V. Korol’kova
Rok vydání:	2008
Předmět:	Physics Anthracene Quantum yield Electron Atomic and Molecular Physics and Optics Electronic Optical and Magnetic Materials chemistry.chemical_compound Intersystem crossing Reaction rate constant chemistry Molecular vibration Atom Molecule Atomic physics
Zdroj:	Optics and Spectroscopy. 105:489-495
ISSN:	1562-6911 0030-400X
DOI:	10.1134/s0030400x08100020
Popis:	The rate constant K ST for the nonradiative intersystem crossing transition S 1(1 B 1u ) ↝ T 1(3 B 1u ) (I) in 9,10-dichloroanthracene (DClA) is calculated in terms of the model of vibronic-induced spin-orbit (VISO) interactions. The magnitude fluorescence quantum yield ϕfl is estimated. Comparison of K ST(I) and ϕfl for DClA with the corresponding values obtained earlier for anthracene (AC), where K ST is governed by the conversion channels (I) and S 1(1 B 1u ) ↝ T 2(3 B 3g ) (II), shows that the theoretical estimates reflect the anomalous heavyatom effect in these molecules in accordance with the experimental (literature) data. The cause for this effect is revealed. The influence of different factors on the K ST(I) constant and on the ratio of its components K ST (where s denotes the z and y spin-sublevels) is established for DClA. These factors are the magnitude of the spin-orbit coupling parameter in a chlorine atom, the change, as compared to AC (in the same conversion channel (I)) of the distribution of electrons in the carbon core of the DClA molecule, and the change in the form of out-of-plane vibrational modes involved in VISO interactions.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::d6fd769ef00e256cf4562f75d582224b https://doi.org/10.1134/s0030400x08100020 Zobrazit plný text záznamu Plný text ve formátu PDF