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A Theoretical Investigation Of Some Low-Lying Singlet States Of 1,3-Butadiene, Robert J. Cave, Ernest R. Davidson
A Theoretical Investigation Of Some Low-Lying Singlet States Of 1,3-Butadiene, Robert J. Cave, Ernest R. Davidson
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Results are presented from extensive ab initio calculations on several low-lying singlet states of cis- and trans-1,3-butadiene. The results indicate a qualitative difference between the cis and trans isomers for the lowest π → π* transition. For the cis isomer, the first excited singlet state of the same symmetry as the ground state is found to lie above the lowest π → π* transition, and we estimate that this is also the case for the trans isomer.