Electronic Resource
New York, NY
:
Wiley-Blackwell
International Journal of Quantum Chemistry
6 (1972), S. 747-759
ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Molecular orbitals of zinc phthalocyanine have been calculated with the help of a kind of extended Hückel technique. Coulomb and exchange integrals of the zinc atom have been approximated in a way equivalent to the valence state ionization energies of the particular metal orbital for a particular charge configuration. π-electron charge densities over the atomic sites have been calculated and found in agreement with the observed results. π-π* absorption (11000 cm-1 - 32000 cm-1) and charge transfer absorption (19000 cm-1 - 40000 cm-1) frequencies have also been calculated and found in agreement with the experiment.
Additional Material:
8 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560060416
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