| Full text | |
| Author(s): |
Total Authors: 2
|
| Affiliation: | [1] Univ Estadual Campinas, Inst Quim, BR-13083970 Campinas, SP - Brazil
Total Affiliations: 1
|
| Document type: | Journal article |
| Source: | Journal of Molecular Modeling; v. 27, n. 7 JUL 2021. |
| Web of Science Citations: | 0 |
| Abstract | |
The confinement of atoms in impenetrable spherical boxes at the Hartree-Fock level was evaluated using a non-uniform fixed-grid variational method defined by a q-exponential. Applications from He to Ne in the ground state and some of them in excited states demonstrated that the method depends essentially on the boundary conditions to produce results as accurate as those reported in the literature with a relatively low number of integration points. An expression was defined for the virial theorem for atoms confined by spherical boxes and the confinement effect on the virial ratio evaluated. The results showed that the confinement of atoms results in much more significant changes to the kinetic than to the potential energy. (AU) | |
| FAPESP's process: | 13/08293-7 - CCES - Center for Computational Engineering and Sciences |
| Grantee: | Munir Salomao Skaf |
| Support Opportunities: | Research Grants - Research, Innovation and Dissemination Centers - RIDC |
| FAPESP's process: | 17/11485-6 - Computational and theoretical developments based on ab initio methods and the Density Functional Theory |
| Grantee: | Rogério Custodio |
| Support Opportunities: | Regular Research Grants |