Intermolecular torsional motion of a π-aggregated dimer probed by two-dimensional electronic spectroscopy

Journal of Chemical Physics

Volumn 136, Issue 2, 2012, Pages

  Seibt, Joachim ^a   Eisfeld, Alexander ^a,b  

^a MAX PLANCK INSTITUT FÜR PHYSIK KOMPLEXER SYSTEME   (Germany)

^b HARVARD UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ADIABATIC POTENTIAL ENERGY SURFACE; DEPHASING; EHRENFEST; EXCITON RELAXATION; EXCITON STATE; EXCITONIC RELAXATION; MOLECULAR DIMERS; POTENTIAL SURFACES; QUANTUM MASTER EQUATIONS; RELATIVE ORIENTATION; RELAXATION MECHANISM; TORSIONAL MOTION; TWO-DIMENSIONAL ELECTRONIC SPECTROSCOPIES;

DIMERS; DYNAMICS; EXCITED STATES; EXCITONS; MOLECULAR ORIENTATION; MONOMERS; QUANTUM CHEMISTRY;

TWO DIMENSIONAL;

EID: 84855939286     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3674993     Document Type: Article

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49. This value is obtained from the curvature of the ground-state potential around the minimum and the quantum chemical result for the lowest eigenfrequency of the torsional motion, which was calculated with the dispersion corrected density functional (DFT-D1) theory [R. Fink, private communication (2011)]. The resulting moment of inertia is in rough agreement with the torsional constant obtained from the molecular geometry ∼1.06310-43 kg m2.
50. We assume -shaped Laser pulses.