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Nonlinear Response of Classical Dynamical Systems to Short Pulses
Dellago, Christoph,Mukamel, Shaul Korean Chemical Society 2003 Bulletin of the Korean Chemical Society Vol.24 No.8
Valuable insight into the nonlinear dynamics of a system can be gleaned from its response to a single intense short pulse. We derive expressions for the corresponding nonlinear response functions and show that the fluctuation-dissipation theorem may be extended beyond the linear response limit to an arbitrary pulse intensity. As an illustrative example, we calculate response functions up to 11th order for the regular Lorentz gas in two dimensions.
Arnoldi Algorithm for the Simulation of Multidimensional Infrared Spectroscopy
Hayashi, Tomoyuki,Mukamel, Shaul Korean Chemical Society 2003 Bulletin of the Korean Chemical Society Vol.24 No.8
The cubic and quartic anharmonic force field of malonaldehyde is calculated using density functional theory at the B3LYP/6-31G(d,p) level, and used to simulate coherent infrared vibrational spectra. 12 normal modes are included in the simulation, and the Arnoldi method is employed for the diagonalization of the Hamiltonian. The calculated three pulse infrared signals in the k1 + k2 - k3 direction show signatures of the intramolecular hydrogen bond couplings between the C=O stretch, H-O-C bend and O-H stretch vibrations.
Computational studies on electron and proton transfer in phenol-imidazole-base triads
Yan, Shihai,Kang, Sunwoo,Hayashi, Tomoyuki,Mukamel, Shaul,Lee, Jin Yong Wiley Subscription Services, Inc., A Wiley Company 2010 Journal of computational chemistry Vol.31 No.2
<P>The electron and proton transfer in phenol-imidazole-base systems (base = NH<SUB>2</SUB><SUP>−</SUP> or OH<SUP>−</SUP>) were investigated by density-functional theory calculations. In particular, the role of bridge imidazole on the electron and proton transfer was discussed in comparison with the phenol-base systems (base = imidazole, H<SUB>2</SUB>O, NH<SUB>3</SUB>, OH<SUP>−</SUP>, and NH<SUB>2</SUB><SUP>−</SUP>). In the gas phase phenol-imidazole-base system, the hydrogen bonding between the phenol and the imidazole is classified as short strong hydrogen bonding, whereas that between the imidazole and the base is a conventional hydrogen bonding. The n value in sp<SUP>n</SUP> hybridization of the oxygen and carbon atoms of the phenolic CO sigma bond was found to be closely related to the CO bond length. From the potential energy surfaces without and with zero point energy correction, it can be concluded that the separated electron and proton transfer mechanism is suitable for the gas-phase phenol-imidazole-base triads, in which the low-barrier hydrogen bond is found and the delocalized phenolic proton can move freely in the single-well potential. For the gas-phase oxidized systems and all of the triads in water solvent, the homogeneous proton-coupled electron transfer mechanism prevails. © 2009 Wiley Periodicals, Inc. J Comput Chem, 2010</P> <B>Graphic Abstract</B> <P> <img src='wiley_img/01928651-2010-31-2-JCC21339-gra001.gif' alt='wiley_img/01928651-2010-31-2-JCC21339-gra001'> </P>
Tensor Components in Three Pulse Vibrational Echoes of a Rigid Dipeptide
Dreyer, Jens,Moran, Andrew M.,Mukamel, Shaul Korean Chemical Society 2003 Bulletin of the Korean Chemical Society Vol.24 No.8
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.
Signatures of Through-Space Charge Transfer in Two-Photon Absorption of Paracyclophane Derivatives
Abbas Salimi,조대흠,이진용,강선우,Shaul Mukamel 대한화학회 2019 Bulletin of the Korean Chemical Society Vol.40 No.11
Third order polarizability, (?) taken from the collective electronic oscillator (CEO) method was used to calculate the two-photon absorption (TPA) of tetrastyryl-[2,2]paracyclophane derivatives with different through-space charge transfer configurations considering various donor and acceptor combinations at the terminal styryl groups. For the virtually same linear absorption, different TPA spectra were obtained. For controlling and fine-tuning frequency and cross-sections of TPA the through-space charge transfer interactions can be used. The results are explained by the electronic density matrices corresponding to governing oscillators in one- and two-photon absorption and the ground state. It is indicated that for the studied systems mainly the lowest four oscillators are responsible for the TPA cross-sections rather than a simple effective three-state model.