Modeling of a Vibrational Transition Collisional Model for Diatomic Molecules (1st Report, Vibrational Transition Probability)

Experimental Vibrational Zero-Point Energies: Diatomic Molecules

Vibrational zero-point energies ZPEs , as determined from published spectroscopic constants, are derived for 85 diatomic molecules. Standard uncertainties are also provided, including estimated contributions from bias as well as the statistical uncertainties propagated from those reported in the spectroscopy literature. This compilation will be helpful for validating theoretical procedures for ...

Dynamical Phase Transition in Vibrational Surface Modes

We consider the dynamical properties of a simple model of vibrational surface modes. We obtain the exact spectrum of surface excitations and discuss their dynamical features. In addition to the usually discussed localized and oscillatory regimes we also find a second phase transition where the surface mode frequency becomes purely imaginary and describes an overdamped regime. Noticeably, this t...

Vibrational Fréedericksz transition in liquid crystals.

Our aim is to show the possibility of a "vibrational Fréedericksz's transition" in nematic liquid crystals (LCs) consisting of asymmetric molecules (in the absence of the reflectional symmetry for the director field). For this purpose we study the effects of the external high-frequency vibrations imposed on LCs by employing the rigorous two-timing asymptotic averaging method to the governing LC...

Numerical studies for localization-delocalization transition in vibrational spectra

DFT and HF Studies: Geometry, Hydrogen Bonding, Vibrational Frequencies and Electronic Properties of Enaminones and Their Complexes with Transition Metals

Enaminones are those structures made up three various functional groups including carbonyl, alkeneand amine groups which arelocated along with each other in a conjugate fashion. These compoundsare of much attention due to special characteristics and numerous applications. In the paper, sixvarious enaminone structures were theoretically optimized and after concluding, were compared withequivalen...