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Theoretical calculation of an external heavy-atom effect on the spin-orbit coupling of the benzene molecule

 

作者: K.C. Lin,   S.H. Lin,  

 

期刊: Molecular Physics  (Taylor Available online 1971)
卷期: Volume 21, issue 6  

页码: 1105-1122

 

ISSN:0026-8976

 

年代: 1971

 

DOI:10.1080/00268977100102251

 

出版商: Taylor & Francis Group

 

数据来源: Taylor

 

摘要:

The mechanism of direct spin-orbit coupling arising from electrostatic interaction of the electrons on the perturbed molecule with the nuclei of the perturber is investigated theoretically for the case of benzene in the presence of external heavy atoms. Matrix elements are evaluated using Slater-type orbitals and the von Neumann expansion, and by using gaussian-type orbitals. Results of the present calculation confirm the experimental evidence (from polarization studies by Giachino and Kearns and phosphorescence measurements by Hofeldt, Sahai and Lin) that mixing by the perturber of the triplet state of the molecule with its singlet states is not the mechanism for introducing intensity into the radiativeT1-S0transition.

 

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