Search results for "Cis-Urocanic Acid"

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A Theoretical Study of the Low-Lying Excited States of trans- and cis-Urocanic Acid

1999

A multiconfigurational second-order perturbation theory (CASPT2) study of the lowest lying states in the gas-phase electronic spectra of trans- and cis-urocanic acid is presented. Geometries of both isomers have been optimized at the MP2/6-31G(d) and π-CASSCF/ANO-L(4s3p1d,2s) levels of theory. The geometries are found to differ considerably between the two levels. The vertical and 0−0 excitation spectra were calculated for each isomer. Both singlet and triplet states are described for each, including the lowest lying ππ* excitations and the nOπ* excitations. Remarkably, in the trans spectrum, it is found that the nOπ* state has a higher vertical excitation energy than the lowest ππ* (5.12 v…

Atomic electron transitionChemistryExcited stateExcitation spectraCis-Urocanic AcidSinglet statePhysical and Theoretical ChemistryPerturbation theoryAtomic physicsExcitationSpectral lineThe Journal of Physical Chemistry A

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