We present a first-principles study of the 2D carbonyl stretch infrared spectra of dimanganese decacarbonyl, Mn2(CO)10, and its photoproducts, Mn2(CO)9 and Mn(CO)5. The corresponding multidimensional anharmonic potential energy surfaces are computed via density functional theory up to fourth-order in the normal mode coordinates. The anharmonic shifts are computed using vibrational perturbation ...

We study the effect of parity violation on the vibrational and rotational frequencies of CHBrClF. We report the parity violating potentials as a function of reduced normal coordinates for all nine internal vibrational modes omega(1) to omega(9), using our new, accurate multiconfigurational-linear response (RPA and complete-active-space self-consistent field) approach. All modes omega(i) show a ...

Synchrotron far-IR spectroscopy and density-functional calculations are used to characterize the low-frequency dynamics of model heme FeCO compounds. The "doming" vibrational mode in which the iron atom moves out of the porphyrin plane while the periphery of this ring moves in the opposite direction determines the reactivity of oxygen with this type of molecule in biological systems. Calculatio...

A vibrational force field for the polypeptide chain has been developed for normal-mode analysis of such molecules. I t can reproduce observed frequencies of known structures to within about 5 cm-l. We review the application of this technique to conformational problems in peptides (@-turns and their model compounds), polypeptides [the aII-helix and crystalline poly(g1ycine II)], and proteins (ba...

A recent paper (Phys. Rev. Lett. 109, 173201, 2012) has introduced the concept of vibrational conical intersections as a potential source of ultrafast vibrational relaxation, using the coupling between high-frequency OH modes and low-frequency intramolecular hydrogen bonding modes of malonaldehyde as an example. Here, the question is addressed whether such conical intersections may also appear ...

The complete sets of state-to-state transition rate coefficients for both target and projectile molecules are derived from the predicted response surface designed by the ordinary Kriging model. A system of master equations is constructed for bound-bound and bound-free transitions with these designed transition rate coefficients, and the rovibrational number densities are numerically evaluated b...

Fourier transform infrared and Raman spectra of poly vinyl acetate and its deuterated derivative were recorded and observed frequencies were assigned to various mode of vibration in terms of fundamentals and combinations by assuming Cs point group symmetry. A normal coordinate analysis was also carried out using simple valence force field. A complete vibrational analysis is presented here for t...

We have used impulsive coherent vibrational spectroscopy (ICVS) to study the Fe(S-Cys)(4) site in oxidized rubredoxin (Rd) from Pyrococcus furiosus (Pf). In this experiment, a 15 fs visible laser pulse is used to coherently pump the sample to an excited electronic state, and a second <10 fs pulse is used to probe the change in transmission as a function of the time delay. PfRd was observed to r...

in this paper the interior noise level of a vehicle due to structural vibration, named structure borne noise, as a part of nvh analysis has been investigated. first structural analysis is performed and vibrational behavior of structure carried out due to power plant excitations. then interior acoustic cavity response for such excitation and resultant noise is determined. vibrational analysis is...

The shift and broadening of the vibrational frequency of a diatomic molecule adsorbed on a metal surface are calculated on the basis of electromagnetic interactions. Finite molecular size and nonlocal metal response are included in a calculation of the response function, whose pole is the complex normal mode frequency. Finite molecular size is described by a model of a point-like vibrational mo...