Computational tools to study non-covalent interactions and confinement effects in chemical systems

R Vargas, J Garza, A Martínez, IA Ibarra - Chemical Communications, 2024 - pubs.rsc.org
Confinement is a very common phenomenon in chemistry, for example, when molecules are
located inside cavities. In these conditions, the electronic structure of atoms and molecules …

The hydrogen and helium atoms confined in spherical boxes

N Aquino - Advances in Quantum Chemistry, 2009 - Elsevier
The most relevant, and often utilized, methods and techniques for obtaining energy levels of
confined one-and two-electron atoms are reviewed. We discuss how the electronic states of …

Structure and photoionization of confined atoms

VK Dolmatov, AS Baltenkov, JP Connerade… - Radiation Physics and …, 2004 - Elsevier
Phenomenological approaches on the basis of simple model potentials for the description of
various situations where the atom is spacially confined, such, eg, as atoms inside a C60-like …

Characteristic features of Shannon information entropy of confined atoms

KD Sen - The Journal of chemical physics, 2005 - pubs.aip.org
The Shannon information entropy of 1-normalized electron density in position and
momentum space S r and S p⁠, and the sum ST⁠, respectively, are reported for the ground …

Benchmark values of S hannon entropy for spherically confined hydrogen atom

LG Jiao, LR Zan, YZ Zhang… - International Journal of …, 2017 - Wiley Online Library
The information‐theoretic measure of confined hydrogen atom has been investigated
extensively in the literature. However, most of them were focused on the ground state and …

Bonding, reactivity, and dynamics in confined systems

D Chakraborty, PK Chattaraj - The Journal of Physical Chemistry …, 2019 - ACS Publications
Confined systems often exhibit unusual behavior regarding their structure, stability,
reactivity, bonding, interactions, and dynamics. Quantization is a direct consequence of …

A study of the electron structure of endohedrally confined atoms using a model potential

EM Nascimento, FV Prudente… - Journal of Physics B …, 2010 - iopscience.iop.org
A novel model potential for modelling the environment of atoms and molecules inside
fullerenes is proposed. The model takes into consideration that the electrons of the guest …

Position and momentum information‐theoretic measures of the pseudoharmonic potential

WA Yahya, KJ Oyewumi, KD Sen - International Journal of …, 2015 - Wiley Online Library
In this study, the information‐theoretic measures in both the position and momentum spaces
for the pseudoharmonic potential using Fisher information, Shannon entropy, Renyi entropy …

Confined quantum systems: a comparison of the spectral properties of the two-electron quantum dot, the negative hydrogen ion and the helium atom

T Sako, GHF Diercksen - Journal of Physics B: Atomic, Molecular …, 2003 - iopscience.iop.org
The spectrum, the electron density distribution and the character of three two-electron
quantum systems, namely the two-electron quantum dot, the negative hydrogen ion and the …

Static field ionization of the spherically confined hydrogen atom

G Micca Longo, D Giordano… - International Journal of …, 2024 - Wiley Online Library
The ionization of the hydrogen atom confined in a spherical potential well and subjected to a
static electric field is studied, using the diffusion Monte Carlo (DMC) method. Atomic …