Modeling molecular vibrations and spectra of fullerene C60
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CIOBU, Victor; BOGUSH, Igor; PALADI, Florentin. Modeling molecular vibrations and spectra of fullerene C60. In: Materials Science and Condensed Matter Physics. Editia a 8-a, 12-16 septembrie 2016, Chişinău. Chişinău: Institutul de Fizică Aplicată, 2016, p. 61. ISBN 978-9975-9787-1-2.
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Materials Science and Condensed Matter Physics
Editia a 8-a, 2016
Conferința "International Conference on Materials Science and Condensed Matter Physics"
8-th Edition, Chişinău, Moldova, 12-16 septembrie 2016

Modeling molecular vibrations and spectra of fullerene C60


Pag. 61-61

Ciobu Victor, Bogush Igor, Paladi Florentin
 
State University of Moldova
 
Disponibil în IBN: 18 iulie 2019


Rezumat

Software application was developed in order to reduce the number of calculations that are laborious to researchers [1]. With the development of computer technology, it has become impractical preparation of symmetric and antisymmetric displacement vectors in order to reduce twice the number of elements in the group to which the calculation is carried out. The proposed computational method eliminates the concept of a chain. Characters of irreducible representations are used to build the projectors, instead of the whole matrix elements in the irreducible representations, allowing us to use the method in the absence of such elements, and the algorithm has the following steps:  1. Build one projector for each type of the irreducible representation;  2. Find eigenvectors with nonzero eigenvalues, which will be the basis of the projector invariant subspace;  3. Find a linear combination of basis vectors obtained for a projector of a certain irreducible representation, which will be the normal mode vector.  Frequency values ωtheor, compared in the figure with experimental results, are obtained for fullerene in the model described in [2]. One considers Hooke-type interaction forces between atoms, where the Hooke elastic constants p and h correspond to each chemical bond (monovalent on pentagons and divalent on hexagons), as well as parameters pi and eta denote the interaction between two monovalent links and interaction between the links of different types, accordingly.  The modified computational approach proposed in this report allows us to automate the decomposition process of the mechanical representation of the system into the irreducible ones, which is crucial to consider complex symmetric system by using the group theory approach. The application of this algorithm for systems with an unnecessarily known potential function allows us to consider the complex symmetric systems with a large number of particles.