Search results for "DENSE"

Etude théorique de surfaces d'énergie potentielle, de moment dipolaire et de polarizabilité des complexes de van der Waals CH4-N2 et C2H4-C2H4

2010

In the present thesis both ab initio and analytical calculations were carried out for thepotential energy, dipole moment and polarizability surfaces of the weakly bound van der Waals complexes CH4-N2 and C2H4-C2H4 for a broad range of intermolecular separations and configurations in the approximation of the rigid interacting molecules. For ab initio calculations the CCSD(T), CCSD(T)-F12 and less computationally expensive methods such as MP2, MP2-F12, SAPT, DFT-SAPT were employed (for all methods the aug-cc-pVTZ basis set was used). The BSSE correction was taken into account during the calculations. The analytical calculations were performed in the framework of the classical long-range appro…

Crystal structures of 4-chloro-pyridine-2-carbo-nitrile and 6-chloro-pyridine-2-carbo-nitrile exhibit different inter-molecular π-stacking, C-H⋯Nnitr…

2015

The crystal structures of two chloro­cyano­pyridines, namely 4-chloro­pyridine-2-carbo­nitrile and 6-chloro­pyridine-2-carbo­nitrile, exhibit unique inter­molecular C—H⋯Nnitrile, C—H⋯Npyridine and offset face-to-face π-stacking inter­actions.

Магнитные взаимодействия и ориентационные явления в гидродинамике намагничивающихся жидкостей

1985

Dynamics of a harmonic oscillator coupled with a Glauber amplifier

2020

A system of a quantum harmonic oscillator bi-linearly coupled with a Glauber amplifier is analysed considering a time-dependent Hamiltonian model. The Hilbert space of this system may be exactly subdivided into invariant finite dimensional subspaces. Resorting to the Jordan-Schwinger map, the dynamical problem within each invariant subspace may be traced back to an effective SU(2) Hamiltonian model expressed in terms of spin variables only. This circumstance allows to analytically solve the dynamical problem and thus to study the exact dynamics of the oscillator-amplifier system under specific time-dependent scenarios. Peculiar physical effects are brought to light by comparing the dynamics…

On the ‘expanded local mode’ approach applied to the methane molecule: isotopic substitutions CH3D ←CH4 and CHD3 ←CH4

2014

Operator perturbation theory and the symmetry properties of the axially symmetric XYZ3 (C3v) type molecules are used for the determination of the spectroscopic parameters in the form of functions of structural parameters and parameters of the intramolecular potential function. Several relations between sets of spectroscopic parameters of these molecules are obtained. The ‘expanded local mode’ model and the general isotopic substitution theory are used to estimate the relations between spectroscopic parameters of CH3D and CHD3, on one hand, and with the Td symmetric isotopic species, CH4, on the other hand. Test calculations with the isotopic relations show that even without including prior …