| Full text | |
| Author(s): |
Total Authors: 3
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| Affiliation: | [1] Sao Paulo State Univ Unesp, Dept Phys, Inst Biosci Humanities & Exact Sci Ibilce, Campus Sao Jose do Rio Preto, BR-15054000 Sao Jose Do Rio Preto, SP - Brazil
[2] Fed Inst Sao Paulo, Campus Votuporanga, BR-15503110 Votuporanga, SP - Brazil
Total Affiliations: 2
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| Document type: | Journal article |
| Source: | EUROPEAN PHYSICAL JOURNAL D; v. 75, n. 1 JAN 21 2021. |
| Web of Science Citations: | 0 |
| Abstract | |
The interactions that occur within hemeproteins are important for biological systems and they are of interest for understanding living systems. In this way, it is important to know the vibrational and electrostatic interactions in this system. In this article, a study is made using a new approach to describe the interaction between iron ions and carbon monoxide inside spherical cavities that mimic volumes of protein cavities in three different media (vacuum, water and ice). We use an alternative trial wavefunction as an ansatz in the Variational Method for the calculation of the energy for a confined ion-dipole system. This trial function is inspired by Supersymmetric Quantum Mechanics. One of the results obtained is the value of the ground state energy of this interaction in a vacuum inside a spherical cavity of radius approximately equal to 12 Bohr radius obtained by the Variational Method. This result is compared with the energy value obtained by the second order Moller-Plesset perturbative method and there is a difference of approximately 1.9 10-3 hartree (3.87%).Graphical abstract (AU) | |
| FAPESP's process: | 17/01757-9 - Variational calculation to electronic energy of confined molecules |
| Grantee: | Elso Drigo Filho |
| Support Opportunities: | Regular Research Grants |