Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
93 (1990), S. 5838-5842
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
A simple model based on Huckel theory for interpreting linear polyene electronic structure is presented. The essential ingredients are the use of alternating resonance integrals to obtain the proper chain-length dependence of the 1 1Bu highest occupied molecular orbital (HOMO) to lowest unoccupied molecular orbital (LUMO) excitation energy and mixing of the HOMO to LUMO+1 and HOMO to LUMO double-excitation configurations to properly describe the 2 1Ag state. With the proper choice of parameters, this model reproduces all 25 2 1Ag and 1 1Bu 0–0 excitation energies that have thus far been measured for linear polyenes in low-temperature hydrocarbon solutions.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.459579
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