The lowest-lying excited singlet and triplet electronic states of propanal: An ab initio molecular orbital investigation of the potential energy surfaces

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The lowest-lying excited singlet and triplet electronic states of propanal: An ab initio molecular orbital investigation of the potential energy surfaces

This study explores the potential energy surfaces of the S0, S1 and T1 states using ab initio theory to provide insight into the spectroscopy, photochemistry and reaction dynamics of propanal. Minima associated with the formyl potential energy coordinate in the S1 and T1 states are found to be ~60°...

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Bibliographic Details
Main Authors:	Buntine, Mark, Lee, C., Metha, G.
Format:	Journal Article
Published:	Royal Society of Chemistry 2004
Subjects:	Rydberg transition Internal-rotation Rotationally resolved spectra Acetaldehyde Barrier height 2-photon spectroscopy Carbonyl-compounds Double-bonds excitation spectrum Microwave-spectrum
Online Access:	http://hdl.handle.net/20.500.11937/3991

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