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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 24, Number 8
BKCSDE 24(8)
August 20, 2003 

Tensor Components in Three Pulse Vibrational Echoes of a Rigid Dipeptide
Jens Dreyer, Andrew M. Moran, Shaul Mukamel
Vibrational echo, Dipeptide
The effects of different polarization conditions on vibrational echo signals are systematically explored for the rigid cyclic dipeptide 2,5-diazabicyclo[2,2,2]octane-3,6-dione. An anharmonic vibrational Hamiltonian is constructed by computing energy derivatives to fourth order using density functional theory. Molecular frame transition dipole orientations are then used to calculate polarization dependent orientational factors corresponding to various Liouville space pathways. Enhancement and elimination of specific peaks in twodimensional correlation plots is accomplished by identifying appropriate pulse configurations.
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