Using Valence Bond Theory to Understand Electronic Excited States:Application to the Hidden Excited State of Linear Polyenes |
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| Authors: | WU Wei DANOVICH David SHURKI Avital SHAIK Sason |
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| Institution: | 1. Department of Chemistry and State Key Laboratory for Physical Chemistry of the Solid Surface, Xiamen Univeristy, Xiamen 361005;
2. Department of Organic Chemistry and the Lise Meitner-Minerva Center for Computational Quantum Chemistry, The Hebrew University, Jerusalem 91904, Israel |
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| Abstract: | A VB method is presented and applied to calculate the hidden excited states, 21Ag and other covalent excited states of polyenes from C4H6 to C28H30. The ground rules needed to understand the results are qualitatively outlined and used to discuss the asymptotic behavior of these molecules as n goes to infinity. The theory enables to understand in a coherent and lucid manner excited state properties, such as the make-up of the various states, their energies, geometries, the puzzling increase of the C=C frequency in the excited state, the opposite bond alternation properties of the ground and excited, isomerization patterns, soliton characters, etc. |
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