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.
点击下载:
PDF (840KB)
返 回