The lattice dynamics of β‐hydroquinone clathrate

Autor:	Vladimir R. Belosludov, R. V. Belosludov, V. E. Zubkus
Rok vydání:	1995
Předmět:	Chemistry Hydrogen bond Phonon Clathrate hydrate Intermolecular force General Physics and Astronomy Electrostatics Dipole symbols.namesake Chemical physics Physics::Atomic and Molecular Clusters symbols Molecule Physical and Theoretical Chemistry Atomic physics van der Waals force
Zdroj:	The Journal of Chemical Physics. 103:2773-2778
ISSN:	1089-7690 0021-9606
DOI:	10.1063/1.470513
Popis:	Dynamic properties of β‐hydroquinone (Q β) clathrate with various guest molecules have been calculated by the method of lattice dynamics within the atom–atom potential approximation; van der Waals interactions, H‐bond interactions, and electrostatic interactions for charges localized on the atoms are included. External vibration spectra have been calculated for the empty framework of Q β and with different guest molecules (HCN, CO2, SO2, C2N2, C2H6, CH3OH, O2CO). Vibrational frequencies of the guest molecules in cavities are determined. The phonondensity of states for these compounds has been calculated. The influence of the encaged guest molecules on the vibrational spectrum of the host lattice has been investigated. The most visible changes are observed upon the insertion of guest molecules with large dipole moment or those positioned asymmetrically inside the Q βclathrate cages. Peculiarities of different interactions have been revealed. Analysis of the calculated and experimental results have been carried out.
Databáze:	OpenAIRE
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