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Spin-Orbit coupling in aromatic hydrocarbons: A semiempirical evaluation of the radiative lifetimes of naphtalene and anthracene

✍ Scribed by G. L. Bendazzoli; G. Orlandi; P. Palmieri

Book ID
104578864
Publisher
John Wiley and Sons
Year
1976
Tongue
English
Weight
508 KB
Volume
10
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

Singlet‐triplet spin‐orbit matrix elements, which govern the lowest ^3^B~1__u__~ ← ^1^A~g~ transition in typical aromatic molecules like naphtalene and anthracene, are calculated with INDO molecular orbitals and the conventional spin‐orbit one‐electron hamiltonian. The correct order of magnitude of the triplet radiative lifetimes is obtained for the two molecules, when INDO MO coefficients are referred to a symmetrically orthogonalized basis. The possibility of using the semiempirical Hamiltonian is explored using ab initio wave‐functions for a few test cases. Reasonably accurate doublet‐doublet and singlet‐triplet matrix elements have been computed.

📜 SIMILAR VOLUMES

On the evaluation of spin–orbit coupling
On the evaluation of spin–orbit coupling matrix elements in a spin-adapted basis
✍ Thomas La Cour Jansen; Sten Rettrup; C. R. Sarma; Jaap G. Snijders; Paolo Palmie 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 240 KB 👁 2 views

In the present article, we outline a simple scheme for generating configuration interaction matrix elements for spin᎐orbit interactions in molecules. The procedure leads to a close parallelism with spin-free permutation-group approaches. Unitary shift operators were successfully used on the orbital