Transcript MolSpecConferenceTalk.6.15.2013_MM4.pptx

Photon loss per pass (ppm)
0.06
3901
0.04
98.4 cm-1
200
000
99.6 cm-1
0
100
200
Wavenumber (cm-1) relative to T1 S0 origin band
Extinction coefficient  (M -1 cm-1)
3902
400
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
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
• UW-Eau Claire
– Dr. Christine Morales
• Northwestern University
– Dr. Rick Van Duyne
– Dr. George Schatz
• iOpenShell Center (USC/Krylov Group)
– Dr. Kadir Diri
• 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