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000028420 084__ $$2WoS$$aChemistry, Multidisciplinary
000028420 1001_ $$0P:(DE-HGF)0$$adoMonte, S. A.$$b0
000028420 245__ $$aMR-CISD and MR-AQCC calculation of excited states of Malonaldehyde: Geometry optimizations using analytical energy gradient methods and a systematic investigation of reference configuration sets
000028420 260__ $$aPrague$$bInstitute of Organic Chemistry and Biochemistry, Prague$$c2003
000028420 300__ $$a447 - 462
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000028420 440_0 $$09914$$aCollection of Czechoslovak Chemical Communications$$v68$$x0010-0765
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000028420 520__ $$aExtended MR-CISD and MR-AQCC calculations have been performed on the ground state and the first two excited states of malonaldehyde. Full geometry optimizations have been carried for C-s and C-2v structures both at MR-CISD and MR-AQCC levels. Vertical and minimum-to-minimum excitation energies and oscillator strengths have been computed. Systematic studies have been undertaken concerning several types of reference spaces. Agreement with the experimental 0-0 transition energy to the S-1 state (expt. 3.50 eV, calc. 3.56 eV) and for the vertical excitation to S-2 (expt. band maximum 4.71 eV, best estimate 4.86 eV) is very good. In agreement with the CASSCF/CASPT2 results by Sobolewski and Domcke (J. Phys. Chem. A 1999, 103, 4494), we find that the hydrogen bond in malonaldehyde is weakened by excitation to the S-1 state. The barrier for proton transfer in the S-1 state is increased in comparison with the ground state.
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000028420 65320 $$2Author$$aexcited states
000028420 65320 $$2Author$$amultireference configuration interaction
000028420 65320 $$2Author$$aproton transfer
000028420 65320 $$2Author$$ahydrogen bond
000028420 65320 $$2Author$$amalonaldehyde
000028420 65320 $$2Author$$aab initio calculations
000028420 7001_ $$0P:(DE-HGF)0$$aDallos, M.$$b1
000028420 7001_ $$0P:(DE-Juel1)132204$$aMüller, T.$$b2$$uFZJ
000028420 7001_ $$0P:(DE-HGF)0$$aLischka, H.$$b3
000028420 773__ $$0PERI:(DE-600)1474956-7$$a10.1135/cccc20030447$$gVol. 68, p. 447 - 462$$p447 - 462$$q68<447 - 462$$tCollection of Czechoslovak chemical communications$$v68$$x0010-0765$$y2003
000028420 8567_ $$uhttp://dx.doi.org/10.1135/cccc20030447
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000028420 9141_ $$y2003
000028420 915__ $$0StatID:(DE-HGF)0010$$aJCR/ISI refereed
000028420 9201_ $$0I:(DE-Juel1)VDB62$$d31.12.2007$$gZAM$$kZAM$$lZentralinstitut für Angewandte Mathematik$$x0
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