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°...
| Main Authors: | , , |
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| Format: | Journal Article |
| Published: |
Royal Society of Chemistry
2004
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| Subjects: | |
| Online Access: | http://hdl.handle.net/20.500.11937/3991 |