Recent high-resolution soft X–ray resonant inelastic X-ray scattering technique enables us to distinguish valence electronic structure of water molecules having different hydrogen-bond configurations in the liquid phase. Moreover, in the elastic region, well-separated multiple vibrational structures appear, which corresponds to the internal OH stretch vibration in the ground state. Both the val...

The general one-dimensional potential energy function, including centrifugal distortion, for a diatomic molecule is morphed with a series of Morse-like functions for each of the rotational quantum numbers J . For each of the morphed potential, explicit formulae for the matrix elements of the complete energy matrix, on the basis of the solutions of the one-dimensional harmonic oscillator, are gi...

We report a new ab initio study of the acetylene T3 potential energy surface, which clarifies the nature of its energy minimum, and present computed equilibrium geometries and diabatic frequencies. This information enables the computation of harmonic vibrational overlap integrals of T3 vibrational levels with the S1 3nu3 state. The results of this calculation support the interpretation of two l...

The study of the vibrational energy dependence of radiative and radiationless processes has been a rich field for experiment and theory alike [l-S]. Although a good deal of progress has been made in both areas, there are many aspects of the problem which remain unclear. One of the most important of these aspects is the relative importance of internal conversion and intersystem crossing in deter...

The effects on the title reaction of collision energy (E(col)) and five H(2)CO(+) vibrational modes have been studied over a center-of-mass E(col) range from 0.1 to 2.3 eV. Electronic structure and Rice-Ramsperger-Kassel-Marcus calculations were used to examine properties of various complexes and transition states that might be important. Only the hydrogen abstraction (HA) product channel is ob...

We have investigated the vibrational relaxation of a bare C60 fullerene and C60 fullerenes with covalently attached poly ethylene oxide PEO chains in aqueous solution using classical molecular dynamics simulations. The rate of transfer of vibrational energy from the excited fullerene to the surrounding water was found to be slow for the bare fullerene, with a vibrational relaxation time of appr...

In the present paper, we have studied immunglobulin (IgG) of epileptic children, migraineous and paralytic patients.  We have compared our results with normal healthy controls. We found that the bands ranges from 1151.94 to 1168.28 cm-1 due to phospholipids (P-O-C ) group appear in some of the migraineous and paralytic patients only. These bands are absent in normal and epileptic patients. The ...

We report quantum dynamics calculations of rotational and vibrational energy transfer in collisions between two para-H(2) molecules over collision energies spanning from the ultracold limit to thermal energies. Results obtained using a recent full-dimensional H(2)-H(2) potential energy surface (PES) developed by Hinde [J. Chem. Phys. 128, 154308 (2008)] are compared with those derived from the ...

Vibrational energy relaxation of the NH-, OH-, and OD-stretching modes in hydrogen-bonded liquids has been investigated by means of infrared pump-probe spectroscopy. The relaxation rates have been determined both in neat liquids and in isotopic mixtures with systematically varied isotope fractions. In all liquids, the vibrational relaxation rate increases as the isotope fraction is increased an...

The FT-IR and Raman spectra of 4-Chloro-2-Fluroaniline (4C2FA) were measured. The fundamental vibrational frequencies and intensity of vibrational bands were evaluated using density functional theory (DFT) and standard B3LYP/6-311+G** basis set combination. The vibrational spectra were interpreted, with the aid of normal coordinate analysis based on a scaled quantum mechanical (SQM) force field...