Almost exclusively, lineshape functions used to model infrared (IR) absorption peaks are based on symmetric frequency distributions. However, in complex systems such as large biological macromolecules in aqueous solutions, the distribution of vibrational frequencies may in fact be asymmetric. In this communication, we show that asymmetry can be introduced to the standard symmetric Lorentzian an...

The luminescence spectra of [(tpy)(2)Ir(CN-t-Bu)2](CF(3)SO(3)) in methylcyclohexane glass and frozen n-nonane at 15 K reveal well-resolved vibronic fine structure. The vibronic peaks are assigned by comparison with the vibrational frequencies obtained from Raman and IR spectra and those obtained using DFT electronic structure calculations. The magnitudes of the distortions along the normal coor...

High resolution IR spectra of aniline, styrene, and 1,1-diphenylethylene cations embedded in superfluid helium nanodroplets have been recorded in the 300-1700 cm(-1) range using a free-electron laser as radiation source. Comparison of the spectra with available gas phase data reveals that the helium environment induces no significant matrix shift nor leads to an observable line broadening of th...

This research group is studying structure and dynamics of molecules and clusters by two-color double resonance spectroscopy. New spectroscopic methods will also be developed to observe the higher vibrational state under collision-free condition. A molecular cluster is a microscopic system of solution and/or crystal, and is thought to provide detailed information on relaxation and reaction dynam...

In this paper the excited state proton transfer (ESPT) of isolated 3-hydroxychromone (3-HC), the prototype of the flavonols, is investigated for the first time by combined IR/UV spectroscopy in molecular beam experiments. The IR/UV investigations are performed both for the electronically excited and electronic ground state indicating a spectral overlap of transitions of the 3-HC monomer and clu...

The fundamental vibrational frequency of the B–N stretch in BH3NH3 has eluded gas-phase experimental observation for decades. This work offers a theoretical anharmonic prediction this mode to be 644 cm−1, using Cartesian quartic force field at CCSD(T)-F12/cc-pVTZ-F12 level theory. other frequencies reported herein have mean absolute error only 5 cm−1 from seven available frequencies, making and...

IR spectra of entrance and exit channels methane radical oxygen reaction are predicted in the ground state energy. Ab initio calculations at perturbation theory (MP2) with Dunning correction- consistent basis set (aug-cc-pVDZ) have been used. The structures, vibrational frequencies potential energy surface. Three van der Waals minima from three adiabatic surfaces channels. Vibration frequency 3...

Density Functional Theory has been utilized to investigate the electronic and structural characteristics of Aluminium phosphide (AlP). The exchange-correlation potential was calculated using Generalized Gradient Approximation. structural, vibrational features AlP diamondoids nanocrystals were investigated at PBE/6-31(d) level, which included polarization functions. Vibrational modes have optimi...