An off-center endohedrally confined hydrogen molecule

Morcillo-Arencibia, Milagros F.; Alcaraz-Pelegrina, J. M.; Rubio, A.; Randazzo, J M

doi:10.1039/d2cp03456e

Cited by 2 publications

(1 citation statement)

References 65 publications

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“…Confined atoms are a topic that has given rise to many research studies due to the interest in the behavior of atoms under high pressures and in atoms and molecules in dissolution [16–40]. In the literature cited, the problem of confined atoms is approached from many different points of view.…”

Section: Introductionmentioning

confidence: 99%

Correlation between reactivity descriptors and electronic pressures: A different application of SBO orbitals

García,

Zorrilla,

Fernández

et al. 2024

Int J of Quantum Chemistry

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This research has discovered relationships between atom reactivity parameters (such as electronegativity or hardness) and the pressure exerted on their electronic shells. These relationships are derived from the relationship between the radius of the atom confined within a spherical box and the pressure exerted on the box by its electrons. To determine the pressure corresponding to each radius, it was essential to formulate a set of new basis functions valid for calculating the energy of confined atoms. These new basis functions, Simplified Box Orbitals (SBOs), stem from the previously studied SBOs, but their coefficients are obtained variationally instead of being fitted to a Slater‐Type Orbital (STO), and the powers (R−r)k are selected differently. These differences make them especially suitable for treating confined atoms and distinguishing between “hard” and “soft” confinements. This methodology has proven useful for accurately calculating the properties of various atoms under different pressures, namely H, He, Li, Be, B, C, N, O, F, and Ne. Furthermore, we believe that the new basis functions are suitable for obtaining Gaussian expansions that will enable the treatment of confined molecules, which we intend to study in a subsequent work.

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Section: Introductionmentioning

confidence: 99%

Correlation between reactivity descriptors and electronic pressures: A different application of SBO orbitals

García,

Zorrilla,

Fernández

et al. 2024

Int J of Quantum Chemistry

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On- and off-center helium atom in a spherical multilayer quantum dot with parabolic confinement

et al. 2023

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The ground state energy of a helium atom inside a spherical multilayer quantum dot as a function of the atomic impurity location inside the quantum dot has been calculated. The multilayer quantum dot is modeled by a core/shell/well/shell structure using a parabolic confinement. The Configuration Interaction method and the Diffusion Monte Carlo have been used to solve the Schrödinger equation. Results obtained showed that the lowest energy configuration depends on the size of the different layers of the quantum dot and agreement between Configuration Interaction and Diffusion Monte Carlo results indicates that the Configuration Interaction approach used here would be suitable to compute excited states of this system. Graphical abstract

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An off-center endohedrally confined hydrogen molecule

Abstract: In this study, we address the problem of the C$_{60}$ endohedrally confined Hydrogen molecule through a Configuration-Interaction approach to the electronic dynamics. Modeling the confinement by means of a combination...

Cited by 2 publications

References 65 publications

Correlation between reactivity descriptors and electronic pressures: A different application of SBO orbitals

Correlation between reactivity descriptors and electronic pressures: A different application of SBO orbitals

On- and off-center helium atom in a spherical multilayer quantum dot with parabolic confinement

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