Modeling Pressure Effects on the Electronic Properties of Ca, Sr, and Ba by the Confined Atoms Model

Guerra, Doris; Vargas, Rubicelia; Fuentealba, Patricio; Garza, Jorge

doi:10.1016/s0065-3276(09)00705-9

Cited by 25 publications

(35 citation statements)

References 38 publications

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“…However, they interpreted the results in terms of pressure by using the thermodynamic relation

P = - \frac{\partial E}{\partial V}

and they also derived an equation to calculate the Gibbs free energy. They obtained variations of electronic properties under pressure changes . Later on, they extended the results to the pressure changes with soft spherical walls.…”

Section: Introductionmentioning

confidence: 88%

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Electronic structure of first and second row atoms under harmonic confinement

Robles‐Navarro

Fuentealba

Muñoz

et al. 2019

Int J of Quantum Chemistry

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Atoms under pressure undergo a number of modifications of their electronic structure. Good examples are the spontaneous ionization, stabilization of excited‐state configurations, and contraction of atomic‐shells. In this work, we study the effects of confinement with harmonic potentials on the electronic structure of atoms from H to Ne. Dynamic and static correlation is taken into account with coupled cluster with single and double excitations and CASSCF calculations. Because the strength of harmonic confinement cannot be translated into pressure, we envisioned a “calibration” method to transform confinement into pressure. We focused on the effect of confinement on: (a) changes of electron distribution and localization within the K and L shells, (b) confinement‐induced ionization pressure, (c) level crossing of electronic states, and (d) correlation energy. We found that contraction of valence and core‐shells are not negligible and that the use of standard pseudopotentials might be not adequate to study solids under extreme pressures. The critical pressure at which atoms ionize follows a periodic trend, and it ranges from 28 GPa for Li to 10.8 TPa for Ne. In Li and Be, pressure induces mixing of the ground state configuration with excited states. At high pressure, the ground states of Li and Be become a doublet and a triplet with configurations 1s22p and 1s22s2p, respectively, which could change the chemistry of Be. Finally, it is observed that atoms with fewer electrons correlation increases, but for atoms with more electrons, the increasing of kinetic energy dominates over electron correlation.

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“…However, they interpreted the results in terms of pressure by using the thermodynamic relation

P = - \frac{\partial E}{\partial V}

Section: Introductionmentioning

confidence: 88%

“…They obtained variations of electronic properties under pressure changes. [34] Later on, they extended the results to the pressure changes with soft spherical walls. They also constructed special basis sets to be used with this potential.…”

mentioning

confidence: 91%

Electronic structure of first and second row atoms under harmonic confinement

Robles‐Navarro

Fuentealba

Muñoz

et al. 2019

Int J of Quantum Chemistry

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“…[4] Thus, this electronic transition gives the possibility to build alloys with alkali elements. [5,6] In this model, an atom is centered in a sphere of radius R c , and a potential is imposed over the surface of this sphere. [5,6] In this model, an atom is centered in a sphere of radius R c , and a potential is imposed over the surface of this sphere.…”

Section: Introductionmentioning

confidence: 99%

Electron Density Analysis for the H2+ System Confined by Hard Walls: The Chemical Bond Under Extreme Conditions

et al. 2019

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For the first time, the electron density of the H + 2 molecule is analyzed when this system is confined by spheroidal walls with an infinite potential. Typically, this system is studied to obtain information of the total energy and its components or to gain insight of some expected values when such a system is squeezed by this kind of confinement. However, this is the first report where the electron density and its derivatives, under the quantum theory of atoms in molecules (QTAIM), are analyzed to study the chemical bond involved with this molecule. This confinement induces an unexpected behavior of the chemical bond and gives an idea about atomic interactions under high pressures, where the QTAIM approach indicates that the chemical bond disappears. For strong confinements, there is a significant contribution of the electron kinetic energy and the nuclear-electron energy contribution can be neglected. Under this situation, the confined H + 2 system is another example where the notion of the topological atom given by the QTAIM is no longer suitable.

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“…For the history of the problem, see [7]. The ''atom in impenetrable cavity'' models are also useful for systematic study of the internal electrons in many-electron atoms (see, e.g., [8]), for analysis of states of an atomic particle in a high-symmetry environment of anions, point charges, or surface structures (see, e.g., [3][4][5][6]). …”

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confidence: 99%

“…For many-electron systems, one has to use the numerical procedures (see, e.g., [3][4][5][6]), but in general, the same is true for one-electron systems too, although in some special situations it is possible to give a qualitative description of the energy changes under the nucleus displacements [9,[12][13][14].…”

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confidence: 99%

Electronic states of hydrogen atom in tetrahedral and similar polyhedral cavities

Пупышев

2010

Int J of Quantum Chemistry

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Electronic states of an atomic particle situated inside an impenetrable cavity of a simple polyhedral form are studied. The numerical method used here for calculations and its theoretical backgrounds are presented. Numerical estimates for the energy levels of a hydrogen atom inside impenetrable cavities of a tetrahedral, cubic, or more complex shape corresponding to truncated polyhedrons are described. The state ordering of the lowest electronic states for confined hydrogen atom, associated with 1s-3d-states of a free system, is studied with special attention to the role of the vertexes in tetrahedral cavities. Some details of the state ordering for tetrahedral, octahedral, cubic, and some other polyhedral cavities are analyzed.

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Modeling Pressure Effects on the Electronic Properties of Ca, Sr, and Ba by the Confined Atoms Model

Cited by 25 publications

References 38 publications

Electronic structure of first and second row atoms under harmonic confinement

Electronic structure of first and second row atoms under harmonic confinement

Electron Density Analysis for the H2+ System Confined by Hard Walls: The Chemical Bond Under Extreme Conditions

Electronic states of hydrogen atom in tetrahedral and similar polyhedral cavities

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