Hellmann–Feynman theorem and internal pressure for atoms, molecules and plasmas under pressure

Mukherjee, Neetik; Patra, Chandra N.; Roy, Amlan K.

doi:10.1088/1361-6455/acb6dc

Cited by 2 publications

(2 citation statements)

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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

View full text Add to dashboard Cite

show abstract

“…Studies on compressed atomic and molecular systems have become a growing field of research in various branches of science [1][2][3][4][5][6][7]. It was initiated almost 86 years ago by the proposal of a hypothetical model of a H atom under high pressure in order to explain the spectroscopic properties of astrophysical objects [8,9].…”

Section: Introductionmentioning

confidence: 99%

Stability of a two-electron system under pressure confinement: structural and quantum information theoretical analysis

Mondal

Sadhukhan

Sen

et al. 2023

J. Phys. B: At. Mol. Opt. Phys.

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The stability of two-electron Zee system trapped inside an impenetrable spherical cavity are analyzed using explicitly correlated multi-exponent Hylleraas type basis set in the framework of Ritz variational method. The wavefunction is considered to be consistent with the Dirichlet's boundary condition. Four different Z\in [1,(Z_c)_b,0.25,0.0] values are considered, where (Z_c)_b denotes the critical nuclear charge beyond which the system is embedded in discrete positive energy continuum due to the impenetrable nature of the cavity. The energy contribution due to total correlation (in the presence of both radial and angular correlation) effect, the radial correlation limit and angular correlation limit are also studied in details. The thermodynamic pressure felt by the two-electron Zee system inside the cavity is estimated and a formula replicating the behaviour between the pressure and volume of the cavity is deduced by fitting procedure. Different geometrical properties e.g. radial moments [\langle r_1^p\rangle, \langle r_1r_2\rangle, \langle r_{12}^p\rangle, \langle r_< \rangle, \langle r_>\rangle, p = 1-3], angular moments [\langle\cos\theta_1\rangle, \langle\cos\theta_{12}\rangle] and related important physical quantities are determined. The variation of Kirkwood and Buckingham polarizabilities w.r.t. the pressure felt by the two-electron Zee system are analyzed. The one-electron radial density is estimated for each pair of (Z,R), which has been employed to generate the electrostatic potential as well as different information theoretical measures like Shannon entropy, Fisher entropy, R'{e}yni entropy, Tsalis entropy and Onicescu informational energy. The chosen set of information theoretical measures have been found to be the sensitive tools for describing the changes in the electronic structure due to the spatial confinement. An interesting interplay between the electronic and the nuclear contribution to the classical electrostatic potential is observed leading to the shift in the position of its characteristic minimum due to the compression. Wherever possible, a comparison is made in order to ascertain a high accuracy of our numerical results. The procedure of analytic evaluation of the integrals needed to estimate the atomic properties under consideration are discussed in details.

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Hellmann–Feynman theorem and internal pressure for atoms, molecules and plasmas under pressure

Cited by 2 publications

References 63 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

Stability of a two-electron system under pressure confinement: structural and quantum information theoretical analysis

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