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UNIVERSITY OF BUCHAREST
FACULTY OF PHYSICS Guest
2024-11-23 17:42 |
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Conference: Bucharest University Faculty of Physics 2022 Meeting
Section: Atomic and Molecular Physics. Astrophysics. Applications
Title:
Study of stability of He@C20H20 in the presence of an electric field
Authors:
Mihaela-Alina MUNTEANU; Leonard-Constantin GEBAC
*
Affiliation:
University of Bucharest, Faculty of Physics, Department of Structure of Matter, Earth and Atmosphere Physics, Astrophysics, 405 Atomistilor Street, Magurele, Ilfov
E-mail
leonard.gebac@unibuc.ro
mihaela.munteanu10@s.unibuc.ro
Keywords:
molecular cage; dodecahedrane; molecular dynamics; ab initio; electric field;
Abstract:
This present work investigates the effects of an electric field applied on the endohedral molecule He@C20H20 and the time stability of the structure. The simulations use ab initio molecular dynamics, Unrestricted Hartree-Fock approximation with 6-31G basis set. The electric field is implemented in different directions, along the Ox and Oz axis, and has different intensities. Parameters were considered at each time-step of 0.1 fs in multiple situations in order to analyze changes in the behavior of the He atom or the cage-like molecule. During these simulations, the He atom encapsulated in the molecule oscillates with a certain frequency, and the cage-like structure does the same. One could observe that when an electric field is applied, there are some changes in these frequencies, that depend on the intensity of the electric field. Moreover, this work analyzes the difference in the frequency of oscillation of the dipole moment.
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