An ab initio study has been performed for the electronic, spectroscopic, and chemical properties of the most stable configuration of the (CdO)n nanoclusters by employing B3LYP-DFT/LanL2DZ method. Different isomers were optimized to obtain structural stability and numerous chemical parameters such as dipole moment, ionization potential, etc. We report here the vibrational frequencies of the most...

In a related paper we have obtained that the effective action for a κ-deformed quantum field theory has a real and an imaginary part. The real part is half the sum of the κ-deformed zero mode frequencies, while the imaginary part is proportional to the sum of the squares of the zero mode frequencies, being the proportionality constant equal to the inverse of 2πκ. Here we calculate this imaginar...

Crystals of trans-Pt₂(μ-X)₂X₂(CO)₂ (X = Br, I) have been grown and their molecular and crystalline structures have been solved by X-ray diffraction methods. In both cases the dinuclear molecules are bent, with a bending angle of 164.6° and 156.5° for the bromide and the iodide, respectively. While the structure of the bromo-derivative is reported here for the first time, a modification of trans...

The low-lying electronic states of the NiH2 molecule were investigated by using the MCQDPT2 method. In order to accurately describe the strong correlation derived from the nickel 3d9 super-configuration, a set of diffuse secondary 3d' orbitals were included in the active space, yielding a large active space of 12 electrons in 13 orbitals. It is shown that the absolute minimum energy configurati...

The use of accurate quartic force fields together with vibrational configuration interaction recently predicted gas phase fundamental vibrational frequencies of the trans-HOCO radical to within 4 cm(-1) of experimental results for the two highest frequency modes. Utilizing the same approach, we are providing a full list of fundamental vibrational frequencies and spectroscopic constants for the ...

Heteroduplex molecules of pneumococcal DNA, prepared by cross-annealing resolved complementary strands, have been used as donors in transformation. A number of pairs of genetic markers are situated exclusively in the trans configuration in these heteroduplexes. Insertion of two markers from trans configuration into opposite DNA strands of a recipient genome should result in their segregation af...

A recent study revealed that poly(A)-binding protein (PABP) bound to poly(A) RNA exhibits a sharply bent configuration at the linker region between RNA-recognition motif 2 (RRM2) and RRM3, whereas free PABP exhibits a highly flexible linear configuration. However, the physiological role of the bent structure of mRNA-bound PABP remains unknown. We investigated a role of the bent structure of PAB...

Azobenzenes have a unique ability to undergo reversible isomerization between two geometrical isomer forms (the straight trans and the bent cis) when irradiated with the correct wavelength of UV or visible light. These systems are of interest because of their numerous potential applications as reversible photoswitchable absorbers. The azobenzenes can also be used as terminal groups in nickel di...