相关论文: Iodine molecule modifications with high pressure
Abundant evidence has shown the emergence of exotic chemical phenomena under pressure, including the formation of unexpected compounds and strange crystal structures. In many cases, there is no convincing explanation for these phenomena and…
The phenomenon of Euclidean resonance (a strong enhancement of quantum tunneling through a nonstationary potential barrier) is applied to disintegration of atoms and molecules through tunnel barriers formed by applied constant and…
We use an analytic model to study how inhomogeneous hydrogen reionization affects the temperature distribution of the intergalactic medium (IGM). During this process, the residual energy of each ionizing photon is deposited in the IGM as…
The recombination of halogen atoms has been a research topic in chemical physics for over a century. All theoretical descriptions of atom recombination depend on a two-step assumption, where two colliding atoms first form an unstable…
We present an accurate study of the static-nucleus electronic energy band gap of solid molecular hydrogen at high pressure. The excitonic and quasiparticle gaps of the $C2/c$, $Pc$, $Pbcn$, and $P6_3/m$ structures at pressures of 250, 300,…
We perform a thorough first-principles study on superconductivity in yttrium carbide halide Y$_2$$X_2$C$_2$ ($X$=Cl, Br, I) whose maximum transition temperature ($T_{\rm c}$) amounts to $\sim$10 K. A detailed analysis on the optimized…
Sudden ionisation of a relatively large molecule can initiate a correlation-driven process dubbed charge migration, where the electron density distribution is expected to rapidly change. Capturing this few-femtosecond/attosecond charge…
An ab initio study of the electronic and spin configuration for the iron ion in the active center of the human hemoglobin molecule is presented. It is well known that the iron ion, being surrounded by the porphyrin ring and the ligands,…
We report experimental and theoretical evidence that solid molecular ammonia becomes unstable at room temperature and high pressures and transforms into an ionic crystalline form. This material has been characterised in both hydrogenated…
The extreme temperatures and energy densities generated by ultra-relativistic collisions between heavy nuclei produce a state of matter with surprising fluid properties. Non-central collisions have angular momentum on the order of…
Hydrocarbon mixtures are extremely abundant in the Universe, and diamond formation from them can play a crucial role in shaping the interior structure and evolution of planets. With first-principles accuracy, we first estimate the diamond…
Acid ionization in aprotic media is studied using Molecular Dynamics techniques. In particular, models for HCl ionization in acetonitrile and dimethylsulfoxide are investigated. The proton is treated quantum mechanically using Feynman path…
The study of the high pressure phase diagram of hydrogen has continued with renewed effort for about one century as it remains a fundamental challenge for experimental and theoretical techniques. Here we employ an efficient molecular…
In this work we show that the molecular chemical bond formation and dissociation in presence of the d-band of a metal catalyst can be described as a Quantum Dynamical Phase Transition (QDPT). This agree with DFT calculations that predict…
Boron is an element of fascinating chemical complexity. Controversies have shrouded this element since its discovery was announced in 1808: the new 'element' turned out to be a compound containing less than 60-70 percent of boron, and it…
We investigate a range of possible materials containing the supermolecular form of hydrogen comprising 13 hydrogen molecules arranged in an icosahedral arrangement. This supermolecule consists of freely rotating 12 hydrogen molecules in an…
Classical molecular dynamics simulations are used to study the structure of densified germanium dioxide ($GeO_2$). It is found that the coordination number of germanium changes with increasing density (pressure) while pressure released…
We investigate the dissociation and ionization equilibria of deuterium fluid over a wide range of temperatures and densities. The partition functions for molecular and atomic species are evaluated, in a statistical-mechanically consistent…
It has been recently predicted theoretically that due to nuclear motion light and heavy hydrogen molecules exposed to strong electric field should exhibit substantially different tunneling ionization rates (O.I. Tolstikhin, H.J. Worner and…
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.…