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UNIVERSITY OF BUCHAREST
FACULTY OF PHYSICS Guest
2024-11-23 18:12 |
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Conference: Bucharest University Faculty of Physics 2022 Meeting
Section: Atomic and Molecular Physics. Astrophysics. Applications
Title:
Study of Helium dimer in C20H20 molecular cage
Authors:
Sorin-Theodor BRĂTESCU; Mihaela-Alina MUNTEANU; Leonard Constantin GEBAC
*
Affiliation:
Affiliation: University of Bucharest, Faculty of Physics, Department of Structure of Matter, Earth and Atmosphere Physics, Astrophysics, 405 Atomistilor Street, Magurele, Ilfov
E-mail
sorin_bratescu@yahoo.com
Keywords:
molecular cage; dodecahedrane; molecular dynamics; ab initio
Abstract:
Dodecahedrane is a chemical compound, a hydrocarbon with formula C20H20, whose carbon atoms are arranged as the vertices (corners) of a regular dodecahedron. Each carbon is bound to three neighbouring carbon atoms and to a hydrogen atom. The most useful thing about these large molecules is the capacity to encapsulate other atoms or clusters of atoms and transport them or force them to interact in different ways then they naturally do. Two Helium atoms and there interactions are investigated in these research. The system is studied at STO-3G aproximation and is using the ab inito set of function of molecular dynamics. These simulation were completed using computers and the programs used the Self Consistent Field of Hartree-Fock method to perform the calculus. The dimer proprietes of Helium molecule are confirmed by calculating the distances between them and the distances from them to the cage center of mass, the angles and also the kinetic energy. There is a dependece of movement in the dimer and it is best shown by ploting the frequency function of distance and angle opening (Fourier transformation).
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