Advanced computational method for studying molecular vibrations and spectra for symmetrical systems with many degrees of freedom, and its application to fullerene
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2018-09-09 12:35
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BOGUSH, Igor; CIOBU, Victor; PALADI, Florentin. Advanced computational method for studying molecular vibrations and spectra for symmetrical systems with many degrees of freedom, and its application to fullerene. In: European Physical Journal B. 2017, nr. 10(90), p. 0. ISSN 1434-6028.
10.1140/epjb/e2017-80277-2
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European Physical Journal B
Numărul 10(90) / 2017 / ISSN 1434-6028

Advanced computational method for studying molecular vibrations and spectra for symmetrical systems with many degrees of freedom, and its application to fullerene


DOI: 10.1140/epjb/e2017-80277-2
Pag. 0-0

Bogush Igor, Ciobu Victor, Paladi Florentin
 
State University of Moldova
 
Disponibil în IBN: 6 februarie 2018


Rezumat

A computational method for studying molecular vibrations and spectra for symmetrical systems with many degrees of freedom was developed. The algorithm allows overcoming difficulties on the automation of calculus related to the symmetry determination of such oscillations in complex systems with many degrees of freedom. One can find symmetrized displacements and, consequently, obtain and classify normal oscillations and their frequencies. The problem is therefore reduced to the determination of eigenvectors by common numerical methods, and the algorithm simplifies the procedure of symmetry determination for normal oscillations. The proposed method was applied to studying molecular vibrations and spectra of the fullerene molecule C60, and the comparison of theoretical results with experimental data is drawn. The computational method can be further extended to other problems of group theory in physics with applications in clusters and nanostructured materials.

Cuvinte-cheie
Calculations, Degrees of freedom (mechanics), mechanics,

Computation theory, Computational methods, fullerenes, Group theory, Molecular vibrations