This study explores the thermodynamic and vibrational properties of water in the three-dimensional environment of solvated ions and small molecules using molecular simulations. The spectrum of intermolecular vibrations in liquid solvents provides detailed information on the shape of the local potential energy surface, which in turn determines local thermodynamic properties such as the entropy. ...

We present a theoretical study of the structure and dynamics of water–carbon tetrachloride liquid–liquid interface by means of ab initio molecular dynamics simulations. We have studied the density profiles, orientational profiles, hydrogen bond distributions, vibrational power spectra, diffusion, orientational relaxation, hydrogen bond dynamics and vibrational spectral diffusion of bulk and int...

Direct measurements of the lifetimes of He(79)Br(2) and Ne(79)Br(2) B-state vibrational levels 10 < or = nu' < or = 20 have been performed using time-resolved optical pump-probe spectroscopy. The values do not obey the energy gap law for direct vibrational predissociation. For both molecules, the dissociation rate for nu'=11 is much faster than for nu'=12, and the nu'=13 rate is also faster tha...

Nuclear resonance vibrational spectroscopy (NRVS; also known as nuclear inelastic scattering, NIS) is a synchrotron-based method that reveals the full spectrum of vibrational dynamics for Mössbauer nuclei. Another major advantage, in addition to its completeness (no arbitrary optical selection rules), is the unique selectivity of NRVS. The basics of this recently developed technique are first i...

Femtosecond vibrational coherence spectroscopy is used to investigate the low frequency vibrational dynamics of the electron transfer heme protein, cytochrome c (cyt c). The vibrational coherence spectra of ferric cyt c have been measured as a function of excitation wavelength within the Soret band. Vibrational coherence spectra obtained with excitation between 412 and 421 nm display a strong m...

In engineering applications, especially in the field of modern military defence, the cylindrical shells, conical shells and coupled conical-cylindrical shells are basically simplified models of many types of weapons and equipment, such as aircraft, missiles, and submarines. The study of free vibrational characteristics of cylindrical shells is comprehensive. Initially, researchers1-5 investigat...

This work contains studies in theoretical and computational spectroscopy of methanol, partially deuterated silane, and bismutine. Vibrational spectra of methanol have been simulated in the fundamental, first C-H stretching overtone, and O-H stretching overtone regions using both normal and local mode models. A vibration-torsion local mode model based on curvilinear internal coordinates has been...

The book Vibrational Spectroscopy in Diagnosis and Screening, edited by Severcan and Haris is one of serial survey volumes, which addresses educative, comprehensive and current topics in diverse areas of life science. It is a well-organized book that represents methodological approaches and applications of vibrational spectroscopy particularly to biomedical field. It consists of a series of cha...

The experimental and theoretical study on the structure and vibrations of Naphthalene-2lyoxy acetic acid (NLA) are presented. The FT-IR and FT-Raman spectra of the title compound have been recorded in the region 4000-0 cm -1 and 3500-100 cm -1 . The molecular structure, vibrational wave numbers infrared intensities and Raman intensities were calculated using DFT (B3LYP) method with LANL2DZ and ...

Resonantly-enhanced one-color two-photon ~111! ionization spectra of jet-cooled methylamines (CH3NH2 and CH3ND2) reveal the vibrational structures of these molecules in predissociative à states. Rotational fine structure is clearly resolved for CH3ND2 at the origin and first wagging vibrational level in the excited state. The spectral linewidth becomes homogeneously broadened to give only vibra...