Related papers: Imaging Hydrogen Bond in Real Space
We present a detailed investigation of the electronic structure and bonding characteristics of hydrogen-based molecular systems (\ch{H2+}, \ch{H2}, \ch{H2-}) using the Exact Diagonalization Ab Initio (EDABI) approach within the framework of…
In this Letter, we present a simple model of aqueous interfacial molecular structure and we use this model to isolate the effects of hydrogen bonding on the dielectric properties of the liquid water-vapor interface. By comparing this model…
We discuss how to construct a tight binding model Hamiltonan for the simplest possible solid, composed of hydrogen-like atoms. A single orbital per atom is not sufficient because the on-site electron-electron repulsion mixes in higher…
The two-dimensional hydrogen-like atom in a constant magnetic field is considered. It is found that this is actually two separate problems. One for which the magnetic field causes an effective attraction between the nucleus and the electron…
Understanding the hydration and diffusion of ions in water at the molecular level is a topic of widespread importance. The ammonium ion (NH$_4^+$) is an exemplar system that has received attention for decades because of its complex…
Molecular beam experiments that use low-temperature bolometers as (energy-) detectors are well suited to the study of physisorption and recombination of hydrogen on low-temperature surfaces. Experiments where this technique is combined with…
We have analyzed the tunneling transmission probability and electronic current density through resonant heterostructures in the presence of an external electromagnetic field. In this work, we compare two different models for a double…
The present study experimentally demonstrated that solid H2O is formed through the surface reaction OH + H2 at 10 K. This is the first experimental evidence of solid H2O formation using hydrogen in its molecular form at temperatures as low…
The band structures and optical properties of monoclinic HfO2 are investigated by the local density approximation (LDA)+U approach. With the on-site Coulomb interaction being introduced to 5d orbitals of Hf atom and 2p orbitals of O atom,…
The cooperative effect plays a significant role in understanding the intermolecular donor-acceptor interactions of hydrogen bonds (H-bonds, D-H...A). Herein, using the benchmark method of high-precision ab initio, the well-known cooperative…
The anomalous 21 cm absorption feature reported by EDGES has galvanized the study of scenarios in which dark matter (DM) siphons off thermal energy from the Standard Model (SM) gas. In a departure from the much-discussed models that achieve…
Water is the liquid of life, thanks to its three-dimensional adaptive hydrogen (H)-bond network. Confinement of this network may lead to dramatic structural changes that influence chemical and physical transformations. Although confinement…
Recent experiments on the silicon terminated $3\times 2$ SiC(100) surface indicated an unexpected metallic character upon hydrogen adsorption. This effect was attributed to the bonding of hydrogen to a row of Si atoms and to the…
The hydrogen phase diagram has a number of unusual features which are generally well reproduced by density functional calculations. Unfortunately, these calculations fail to provide good physical insights into why those features occur. In…
The celebrated Hong, Ou and Mandel (HOM) effect is one of the simplest illustrations of two-particle interference, and is unique to the quantum realm. In the original experiment, two photons arriving simultaneously in the input channels of…
Molecular hydrogen (H2) is the primary component of the reservoirs of cold, dense gas that fuel star formation in our galaxy. While the H2 abundance is ultimately regulated by physical processes operating on small scales in the interstellar…
Radical recombination has been proposed to lead to the formation of complex organic molecules (COMs) in CO-rich ices in the early stages of star formation. These COMs can then undergo hydrogen addition and abstraction reactions leading to a…
We present results predicting experimentally measurable structural quantities from molecular dynamics studies of hydrogen. In doing this, we propose a paradigm shift for experimentalists -- that the predictions from such calculations should…
Water is abundantly present in the Universe. It is the main component of interstellar ice mantles and a key ingredient for life. Water in space is mainly formed through surface reactions. Three formation routes have been proposed in the…
H2O is an important constituent in planetary bodies, controlling habitability and, in geologically-active bodies, plate tectonics. At pressures within the interior of many planets, the H-bonds in H2O collapse into stronger, ionic bonds.…