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:
The experimental transition energy to the valence Ag state of butadiene is used to validate a subset of the theoretical calculations that have been carried out on this molecule. The validated calculated Ag transition energies of these calculations are then compared with the experimental Bu transition energies to determine the relative state ordering in isolated, unsubstituted butadiene, hexatriene, and octatetraene. The Ag origins are concluded to lie below the Bu origins for all polyenes except butadiene. Experimental confirmation of this conclusion is presented. The extreme breadth of the Ag transition, 1.0 eV, is noted. Some possible implications of this breadth are discussed.
Additional Material:
2 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560290425
