Using valence bond theory to understand electronic excited states: Application to the hidden excited state (21Ag) of C2nH2n+2 (n = 2-14) polyenes

Wei Wu*, David Danovich, Avital Shurki, Sason Shaik

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

55 Scopus citations

Abstract

A valence bond (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 makeup of the various states, their energies and geometries, the puzzling increase of the C=C frequency in the excited state, the opposite bond alternation properties of the ground and excited state, isomerization patterns, soliton characteristics, etc.

Original languageAmerican English
Pages (from-to)8744-8758
Number of pages15
JournalJournal of Physical Chemistry A
Volume104
Issue number38
DOIs
StatePublished - 28 Sep 2000

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