Calculation of Fullerene Parameters by the Implemented One-Dimensional Method for Determination of Eigenvalues and Eigenfunctions in One-Dimensional Clusters of Planar, Cylindrical, and Spherical Geometry

Autor:	N. V. Yudina, N. R. Sadykov
Rok vydání:	2019
Předmět:	Physics Materials Science (miscellaneous) Mathematical analysis Radius Mathematics::Spectral Theory Eigenfunction Power law Potential energy Inorganic Chemistry Spherical geometry Planar Rate of convergence Physical and Theoretical Chemistry Eigenvalues and eigenvectors
Zdroj:	Russian Journal of Inorganic Chemistry. 64:98-107
ISSN:	1531-8613 0036-0236
Popis:	The eigenvalues and eigenfunctions for clusters with planar, cylindrical, and spherical geometry with arbitrary potential energy profiles were calculated by means of an implemented algorithm. The results of numerical and analytical solutions for clusters of various geometry were compared. The proposed algorithm for determination of cluster eigenvalues and eigenfunctions shows a power law rate of convergence of the solution towards the target eigenfunction coinciding with the rate of convergence in the modified Wielandt method. This algorithm was used to calculate the geometrical potential of giant fullerene as a function of radius for the state with l = 0. The numerical results are in good agreement with the theoretical results.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::6307c81c661e7a9952cb5d22f8e44048 https://doi.org/10.1134/s0036023619010212 Zobrazit plný text záznamu Full text from SpringerLink