Structure of pyridazine in the S-1 state: Experiment and theory

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The molecular structure of pyridozine in the first electronically excited state (S-1) is deduced from the combined use of resonance-enhanced two-photon ionization and mass-analyzed threshold ionization spectroscopic methods. The equation-of-motion coupled-cluster single and double (EOM-CCSD) calculation gives the distorted planar geometry for the most stable structure of the S-1 pyridazine. The symmetry constraint of C-2v is relaxed to that of C-5, and consequently many in-plane vibrational modes are found to be optically active in both S-1-S-0 and D-0-S-1 excitation spectra, being appropriately assigned from the comparison of their frequencies with ob initio values. This indicates that the S-1-S-0 excitation is partially localized, and provides an alternative explanation for the long-standing spectroscopic puzzle in S-1 pyridazine.
Publisher
WILEY-V C H VERLAG GMBH
Issue Date
2008-08
Language
English
Article Type
Article
Keywords

THRESHOLD IONIZATION SPECTROSCOPY; ANALYTIC ENERGY GRADIENTS; COUPLED-CLUSTER METHOD; ELECTRONIC STATES; EXCITED-STATES; EXCITATION-ENERGIES; AZABENZENES; ABSORPTION; PYRAZINE; IMPLEMENTATION

Citation

CHEMPHYSCHEM, v.9, no.11, pp.1610 - 1616

ISSN
1439-4235
DOI
10.1002/cphc.200800168
URI
http://hdl.handle.net/10203/10812
Appears in Collection
CH-Journal Papers(저널논문)
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