Many problems of physical chemistry belong to the class of inverse problems, in which from known experimental data of the object we need to determine some of its properties based on a certain model connecting these properties with measured characteristics. Inverse problems typically lead to mathematical models that are not well-posed in the sense of Hadamard, i.e. to the ill-posed problems. Thi...

In photosynthesis absorbed sun light produces collective excitations (excitons) that form a coherent superposition of electronic and vibrational states of the individual pigments. Two-dimensional (2D) electronic spectroscopy allows a visualization of how these coherences are involved in the primary processes of energy and charge transfer. Based on quantitative modeling we identify the exciton-v...

The aim of this study is to obtain polysaccharide (Glucose, Fructose and Sucrose) stabilized superparamagnetic iron oxide nanoparticles (SPIONs) by Co-Precipitation method. As prepared iron oxide nanoparticles have been characterized by X-ray Diffraction (XRD), Fourier Transform infrared (FTIR) spectroscopy, UV–Vis NIR spectroscopy, High Resolution Transmission Electron Microscope (HRTEM) and V...

Vibrational spectroscopy is one of the most important experimental techniques for characterization molecules and materials. Spectroscopic signatures retrieved in experiments are not always easy to explain terms structure dynamics studied samples. Computational studies a crucial tool helping understand predict results. Molecular simulations have emerged as an attractive method simulation vibrati...

The rotational spectrum of 1-benzofuran has been investigated by three different rotational spectroscopy techniques: (i) millimeterwave absorption free jet spectroscopy, useful for a fast assignment of the spectrum; (ii) molecular beam Fourier transform microwave spectroscopy, sensitive to detect less abundant isotopic species in natural abundance; (iii) waveguide conventional microwave spectro...

We compare CO’s response to electric fields at edge and terrace sites on the stepped Pt~335! surface. The comparison is made at zero frequency and at the frequency of the C–O stretch vibration. Atop-bonded CO is observed with reflection–absorption ir spectroscopy ~RAIRS!, electroreflectance vibrational spectroscopy ~EVS!, and high-resolution electron energy loss spectroscopy ~HREELS!. Coadsorbe...

Pressed ceramic pellets of the high-temperature superconductor Bi,Sr,CaCu,Os (T, = 85 K) were investigated by reflectance spectroscopy in the infrared and visible regions at several temperatures both below and above the superconducting transition. In the process of identifying and analyzing vibrational lines in these samples, two problems arise: diffuse scattering connected with the grainy surf...

We report vibrational information of both the first electronically excited state and the ground cationic state of jet-cooled triphenylene via the techniques of resonantly enhanced multiphoton ionization (REMPI) and zero kinetic energy (ZEKE) photoelectron spectroscopy. The first excited electronic state S1 of the neutral molecule is of A1' symmetry and is therefore electric dipole forbidden in ...

Two-dimensional electronic–vibrational spectroscopy (2DEVS) is an emerging spectroscopic technique which exploits two different frequency ranges for the excitation (visible) and detection (infrared) axes of a 2D spectrum. In contrast to degenerate techniques, such as electronic or infrared spectroscopy, spectral features 2DEV spectrum report cross correlations between fluctuating vibrational en...

The GaO and GaO2 molecules were investigated using negative ion photoelectron spectroscopy. All the photoelectron spectra showed vibrationally resolved progressions. With the aid of electronic structure calculations and Franck-Condon spectral simulations, different molecular parameters and energetics of GaO-/GaO and GaO2-/GaO2 were determined, including the electron affinity of GaO, the vibrati...