Electronic Resource
New York, NY
:
Wiley-Blackwell
International Journal of Quantum Chemistry
12 (1977), S. 427-429
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:
A comparison of experimental and theoretical values for Δα = αe - αg, assuming no sigma-electron contribution, shows a great distortion by π-electron calculations. We analyze existing electrochromic data, using this assumption, and report Δα values of 44 Å3 for coronene and 43 Å3 for triphenylene. Some general properties of Δα are discussed in terms of potential energy curves which suggest interesting calculations to relate excited matrix elements with experimental measurements.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560120216
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