моделирование

Molecular Modeling and Vibrational Spectra of 4,4,’-clorobenzophenone

Vibrational infrared and Raman spectra of 4,4’-chlorobenzophenone have been measured at room temperature in the ranges 400–3200 and 0–3200 cm−1 respectively. Modeling of structure and vibrational spectra has been performed by a density functional theory method B3LYP/6-31+g(d) and 6-31-g(d). Energy, structure, components of the dipole moment and polarizability tensor, force constants, frequencies of normal modes in harmonic approximation and their intensities in the IR and Raman activity have been calculated. Interpretation of measured spectra is given.

Methodological Aspects and Structure Modelling and Predicting the Behaviour of Nanocomposite Materials in QuantumWise

Methodological aspects and structure modelling and predicting the behaviour of nanocomposite materials in QuantumWise are discussed.

Calculation of Field Amplitude Distribution of Ultrasonic Wave Beam in Moving Media

The results of acoustical (ultrasonical) wave beam amplitude distribution modeling in free space and in application of moving media are presented. The propagation of ultrasonical wave has been considered in x-y coordinate plane for infinitive plate radiator restricted on x – axis. The shift of ultrasonical beam field for different distributions of moving media velocity projections in the plane of wave propagation is considered.

The Influence of Monogaloidosubstitution on the Structure and Dynamics of Sixmember Cyclic Compounds

The structure and vibrational states of monosubstituted cyclic compounds (monogaloidosubstituted of benzene, benzoquinone, gammapyrone and tiopiron) by density functional DFT / b3LYP 6-311G ** and 6-311+** are simulated. Vibrational states are interpreted.