Related papers: The MC-QTAIM analysis reveals an exotic bond in th…
This report is a primarily survey on the chemical nature of some exotic species containing the positively charged muon and the muonic Helium, i.e., the negatively charged muon plus helium nucleus, as exotic isotopes of hydrogen, using the…
We have carried out a density functional theory study on the structures of DMSO clusters and analysed the structure and their stability using molecular electrostatic potential and quantum theory of atoms-in-molecules (QTAIM). The ground…
The Structural theory of chemistry introduces chemical/molecular structure as a combination of relative arrangement and bonding patterns of atoms in molecule. Nowadays, the structure of atoms in molecules is derived from the topological…
Novel experimental and computational studies have uncovered the proton momentum distribution in hydrogen bonded systems. In this work, we utilize recently developed open path integral Car-Parrinello molecular dynamics methodology in order…
We employ the multi-configuration time-dependent Hartree method for bosons (MCTDHB) in order to investigate the correlated non-equilibrium quantum dynamics of two bosons confined in two colliding and uniformly accelerated Gaussian wells. As…
The hydrogen bond is usually described within the clamped nucleus approximation in which electronic and vibrational motions are considered separately. This approach leads to a double-well potential which facilitates proton tunnelling. In…
We investigate the fate of a one-dimensional lattice superfluid formed by hard-core bosons, aka `atoms' (alternatively, a free spinless Fermi sea) subjected to nearest-neighbor attractive Hubbard-like interactions only in subgroups of two…
We describe the atomic-level motions in caesium hydroxide monohydrate (CsOH$\cdot$H$_2$O), which is a chemical compound containing layers of water and hydroxide ions. At this composition, each oxygen is involved in three hydrogen bonds…
We study solitons in the condensate trapped in a double-well potential with far-separated wells, when the s-wave scattering length has different signs in the two parts of the condensate. By employing the coupled-mode approximation it is…
The solution to a problem in quantum mechanics is generally a linear superposition of states. The solutions for double well potentials epitomize this property, and go even further than this: they can often be described by an effective model…
The quasi-molecular mechanism of recombination, recently suggested by Kereselidze et al., is a non-standard process where an electron and two neighboring protons in the early universe directly form an ionized hydrogen molecule in a highly…
Hydrogen bond is often assumed to be a purely electrostatic interaction between a electron-deficient hydrogen atom and a region of high electron density. Here, for the first time, we directly image hydrogen bond in real space by…
Hydrogen exhibits quantum phenomena, such as tunneling in materials. According to theory, the quantum properties of hydrogen change significantly in superconductors due to the emergence of an energy gap on the Fermi surface, which reduces…
The notion of a double well potential typically involves two regions of space separated by a repulsive potential barrier. The solution is a wave function that is suppressed in the barrier region and localized in the two surrounding regions.…
A simple model of the molecular crystal of $N$ atoms as a statistical mixture in real space of $NX$ atoms in excited and $N(1-X)$ atoms in well localized ground state is considered. The phase coherence of the atomic wave functions is…
In this contribution, pursuing our research program extending the atoms in molecules analysis into unorthodox domains, another key ingredient of the two-component quantum theory of atoms in molecules (TC-QTAIM) namely, the theory of…
The multi-component quantum theory of atoms in molecules (MC-QTAIM) analysis is done on methane, ethylene, acetylene and benzene as selected basic hydrocarbons. This is the first report on applying the MC-QTAIM analysis on polyatomic…
We investigate the non-equilibrium dynamics of coupled Coulomb crystals of different sizes trapped in a double well potential. The dynamics is induced by an instantaneous quench of the potential barrier separating the two crystals. Due to…
Hydrogen bonds play a pivotal role in chemistry, biology, and condensed-matter physics, where quantum tunnelling can strongly influence structure and dynamics. Isotope substitution (H $\rightarrow$ D) provides a sensitive probe of such…
The groundstate configuration and the eigenmodes of two parallel two-dimensional classical atoms are obtained as function of the inter-atomic distance (d). The classical particles are confined by identical harmonic wells and repel each…