in this study, the geometries of the [sininhn]q and [sicunhn]q clusters, (n = 4,5,6 and q = 0,+1,-1) complexes have been optimized to form complexes with four, five and six planar and nonplanarsubstituents, with negative, neutral or positive atomic charge, using density functionaltheory (dft) at b3lyp/6-311+g (3df, p) computational level and then their thermodynamicstability were investigated b...

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 implemented our new procedure for computing Franck-Condon factors utilizing vibrational configuration interaction based on a vibrational self-consistent field reference. Both Duschinsky rotations and anharmonic three-mode coupling are taken into account. Simulations of the first ionization band of ClO(2) and C(4)H(4)O (furan) using up to quadruple excitations in treating anharmonicity a...

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...

In this paper, the radial breathing mode (RBM) frequency of single-walled carbon nanotube (SWCNT) is studied based on the thin shell theory. For this purpose, SWCNT is considered as an elastic thin cylindrical shell. The dynamic equation of RBM is derived using the Hamilton’s principle. An analytical solution of the RBM frequency of SWCNT is obtained. The advantage of this formulation is that i...

The phenomenon of vibrational resonance (VR) in the classical Morse oscillator influenced by narrow band and wide band, frequency modulated signals is numerically studied. Vibrational resonance was found to occur when the amplitudes f and g and frequencies ω and Ω of the signals were varied. The dynamics of the system is studied in the presence of both signals separately. Vibrational resonance ...

Vibrational modes and their interactions affect numerous physical processes in condensed-matter systems. In the present work, hydrogen vibrations in Se-doped AlSb were investigated with first-principles calculations. Vibrational frequencies were calculated for the longitudinal, transverse, wag (bending), and stretch modes of the Al-H complex. The Al-H stretch mode interacts with a combination m...

Localized vibrational modes of carbon-hydrogen complexes in metalorganic chemical vapor deposition grown GaN on sapphire were studied using a Fourier-transform infrared spectroscopy technique. Three distinctive localized vibrational modes were observed around 2850, 2922, and 2959 cm for undoped, Si-, and Mg-doped samples. These peaks are related to CH, CH2, and CH3 defect complexes, respectivel...

We perform converged high precision variational calculations to determine the frequencies of a large number of vibrational levels in S(0) D(2)CO, extending from low to very high excess vibrational energies. For the calculations we use our specific vibrational method (recently employed for studies on H(2)CO), consisting of a combination of a search/selection algorithm and a Lanczos iteration pro...