Computational tools to study non-covalent interactions and confinement effects in chemical systems
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 …
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 …
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 …
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 …
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 …
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 …
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 …
fullerenes is proposed. The model takes into consideration that the electrons of the guest …
Position and momentum information‐theoretic measures of the pseudoharmonic potential
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 …
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 …
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 …
static electric field is studied, using the diffusion Monte Carlo (DMC) method. Atomic …