In this work, we demonstrate the feasibility to collect off-electronic resonance chiral sum frequency generation (SFG) vibrational spectra from interfacial proteins and peptides at the solid/liquid interface in situ. It is difficult to directly detect a chiral SFG vibrational spectrum from interfacial fibrinogen molecules. By adopting an interference enhancement method, such a chiral SFG vibrat...

Time-resolved fluorescence (TRF) with a resolution higher than the periods of vibrations may provide the vibrational spectrum of an emitting species by directly recording the vibrational wave packet motions in time. We applied high-resolution TRF to investigate the excited-state dynamics of pigment yellow 101 (P.Y.101). The TRF spectra of P.Y.101 in dichloromethane showed that upon photoexcitat...

Despite the importance of terpenes in biology, the environment, and catalysis, their vibrational spectra remain unassigned. Here, we present subwavenumber high-resolution broad-band sum frequency generation (HR-BB-SFG) spectra of the common terpene (+)-α-pinene that reveal 10 peaks in the C-H stretching region at room temperature. The high spectral resolution resulted in spectra with more and b...

The vibrational spectra of UBz and ThBz have been measured in solid argon. Complementary quantum chemical calculations have allowed the assignments of the vibrational spectra. According to the calculations, AcBz are stable molecules, as well as other species like BzAcBz and BzAc2Bz. Experimentally, there is no evidence for the sandwich compounds BzAcBz and BzAc2Bz due to the limitations in the ...

An algebraic method especially suited to describe strongly anharmonic vibrational spectra in molecules may be an appropriate framework to study vibrational spectra of Na+n clusters, where nearly flat potential energy surfaces and the appearance of close lying isomers have been reported. As an illustration we describe the model and apply it to the Be4, H + 3 , Be3 and Na + 3 clusters.

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 show how vibrational spectra obtained from quantum chemical calculations can be analyzed by transforming the calculated normal modes contributing to a certain band in the vibrational spectrum to a set of localized modes. This is achieved by determining the unitary transformation that leads to modes which are maximally localized with respect to a suitably defined criterion. We demonstrate tha...

ZEKE-PFI (zero kinetic energy pulsed field ionization) photoelectron spectra of the Na(H 20), Na(D20), Na(NH 3), and Na(ND3) complexes are reported. Spectra of all four complexes were obtained by single-photon ionization, and, for the Na(NH 3) and Na(ND3) complexes, by two-color (I+ I') photoionization as well, with the A E state serving as the intermediate resonance. Improved values for the io...