Chlorophyll a (Chl-a) is at the heart of solar energy capture and conversion in plants. Because of this, Chl-a has been the subject of innumerable studies. Recently, we have been able to use quantum mechanical methods to calculate the vibrational properties of neutral and oxidized Chl-a in the gas phase [Wang, R.; Parameswaran, S.; Hastings, G. Vib. Spectrosc. 2007, 44, 357-368]. The calculated...

A number of recently developed theoretical methods for the calculation of vibrational energies and wave functions are reviewed. Methods for constructing the appropriate quantum mechanical Hamilton operator are briefly described before reviewing a particular branch of theoretical methods for solving the nuclear Schrödinger equation. The main focus is on wave function methods using the vibrationa...

Many properties of alloyed chalcogenide glasses can be closely correlated with the average coordination of these compounds. This is the case, for example, of the ultrasonic constants, dilatometric softening temperature and the vibrational densities of states. What is striking, however, is that, at a given average coordination, these properties are nevertheless almost independent of the elementa...

The present article reviews the results on the application of vibrational circular dichroism (VCD) spectroscopy to the study of stereochemical properties of chiral metal complexes in solution. The chiral characters reflecting on the vibrational properties of metal complexes are revealed by measurements of a series of β-diketonato complexes with the help of theoretical calculation. Attention is ...

conformational properties of n-aryl-1-azacyclooctan-5- ones with a p-methyl, m-methyl, and p-methoxy group as a substituent have been studied by 1h-nmr, 13c-nmr and ir spectroscopies. transannular interaction of the two functional groups have been examined from the ring inversion barriers and the carbonyl vibrational frequencies with reference to the corresponding data of the respective monofun...

we have recently synthesized ti(bh4)3(thf)3 and v(bh4)2(tmeda)2 complexes. the reaction of ticl3(thf)3 with nabh4 in dry thf gave flat blue crystals, ti(bh4)3(thf)3. the reaction of vcl3 with nabh4 in presence of n, n, n', n'- tetramethylethylenediamine, tmeda, produced violet crystals, v(bh4)2(tmeda)2. vibrational and magnetic properties of ti(bh4)3(thf)3 and v(bh4)2(tmeda)2 have been studied.

Although nuclear energy-density functionals are determined primarily by fitting to ground-state properties, they are often applied in nuclear astrophysics to excited states, usually through the quasiparticle random-phase approximation (QRPA). Here we test the Skyrme functionals SkM∗ and SLy4 along with the self-consistent QRPA by calculating properties of low-lying vibrational states in a large...

In the present research, vibrational behavior of anisotropic protein microtubules (MTs) immersed in cytosol via Cooper–Naghdi shell model is investigated. MTs are hollow cylindrical structures in the eukaryotic cytoskeleton which surrounded by filament network. The temperature effect on vibration frequency is also taken into account by assuming temperature-dependent material properties for MTs....

A theoretical study of molecular, electronic, and vibrational properties of the first excited state of the phenoxyl radical, A 2B2, is presented. The calculated molecular geometries, vertical and adiabatic excitation energies, and harmonic vibrational frequencies are compared with analogous results obtained for the ground state. The calculated excitation energies correspond well to experimental...

Electron transport in single-walled carbon nanotubes (SWCNTs) is extremely sensitive to environmental effects. SWCNTs experiencing an inhomogeneous environment are effectively subjected to a disorder potential, which can lead to localized electronic states. An important element of the physical picture of such states localized on the nanometer-scale is the existence of a local vibronic mainfold ...