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39 0 2. 39 0 1. 98.4 cm -1. 0 0 0. 99.6 cm -1. Conclusion. Corrected mode description of inversion ~250 cm -1 vs ~100 cm -1 DFT based methods lead to erroneous results Significant change in geometry from the singlet states EOM-CCSD based methods best for the excited states of 2CHO.

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Presentation Transcript
slide9

3902

3901

98.4 cm-1

000

99.6 cm-1

conclusion
Conclusion
  • Corrected mode description of inversion
    • ~250 cm-1vs ~100 cm-1
  • DFT based methods lead to erroneous results
  • Significant change in geometry from the singlet states
  • EOM-CCSD based methods best for the excited states of 2CHO
future work
Future Work
  • Multiconfigurational and explicitly multireference methods for excited states
    • CASSCF
    • NEVPT2
  • Expansion of EOM-EE-CCSD results in a triple zeta basis set
acknowledgements
Acknowledgements
  • UW-Eau Claire
    • Dr. Christine Morales
  • Northwestern University
    • Dr. Rick Van Duyne
    • Dr. George Schatz
  • iOpenShell Center (USC/Krylov Group)
    • Dr. KadirDiri
  • Funding
    • National Science Foundation #CHE-0848615
    • Camille and Henry Dreyfus Foundation, Inc. (Henry Dreyfus Teacher-Scholar Award)
    • UW-Eau Claire Office of Research and Sponsored Programs