Ab initio calculation of the zero-field splitting parameter D of benzene and naphthalene

Authors
Bomfleur, B Sironi, M Raimondi, M Voitlander, J
Citation
B. Bomfleur et al., Ab initio calculation of the zero-field splitting parameter D of benzene and naphthalene, J CHEM PHYS, 112(3), 2000, pp. 1066-1069
Citations number
29
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF CHEMICAL PHYSICS
ISSN journal
00219606 → ACNP
Volume
112
Issue
3
Year of publication
2000
Pages
1066 - 1069
Database
ISI
SICI code
0021-9606(20000115)112:3<1066:AICOTZ>2.0.ZU;2-1
Abstract
The zero-field splitting (zfs) parameter D of benzene and naphthalene in th eir lowest excited triplet state has been calculated within the framework o f spin-coupled valence bond theory. The predicted parameters of these molec ules turn out to be 0.168 cm(-1) and 0.124 cm(-1), respectively, in reasona bly good agreement with the observed values of 0.159 cm(-1) and 0.101 cm(-1 ). (C) 2000 American Institute of Physics. [S0021-9606(00)31203-X].