相关论文: Very strong chalcogen bonding: Is oxygen in molecu…

Halogen bonding (X-bonding) has attracted notable attention among noncovalent interactions. This highly directional attraction between a halogen atom and an electron donor has been exploited in knowledge-based drug design. A great deal of…

We discuss the formation of molecular oxygen in ultracold collisions between hydroxyl radicals and atomic oxygen. A time-independent quantum formalism based on hyperspherical coordinates is employed for the calculations. Elastic, inelastic…

The covalent-like characteristics of hydrogen bonds offer a new perspective on intermolecular interactions. Here, using density functional theory and post-Hartree-Fock methods, we reveal that there are two bonding molecular orbitals (MOs)…

The way atoms attach to each other defines the function(s), e.g., mechanical, optical, electronic, of a given material. The nature of the chemical bond is, therefore, one of the most fundamental issues in materials. Both ionic interactions,…

In the present study, water is considered as a dynamic network between molecules at distances not exceeding 3.2 angstroms. The instantaneous configurations obtained by using the molecular dynamics method have been sequentially analyzed, the…

The precise nature of chemical-bonding interactions in amorphous, and crystalline, chalcogenides is still unclear due to the complexity arising from the delocalization of bonding, and non-bonding, electrons. Although an increasing degree of…

We show theoretically that ultracold hydrogen atoms have very favorable properties for sympathetic cooling of molecules to microkelvin temperatures. We calculate the potential energy surfaces for spin-polarized interactions of H atoms with…

Bonding in the C$_2$ molecule is investigated with CAS(8,8) wave functions using canonical MOs. In a subsequent step, orthogonal atomic orbitals are constructed by localizing the CASSCF MOs on the two carbon atoms with an orthogonal…

Universal properties of the Coulomb interaction energy apply to all many-electron systems. Bounds on the exchange-correlation energy, inparticular, are important for the construction of improved density functionals. Here we investigate one…

Fluids under extreme confinement exhibit unique structures and intermolecular bonding, distinct from their bulk analogs, driving innovative applications at the water-energy nexus. Probing confined water experimentally at the length scale of…

Recent laboratory experiments have demonstrated that, even though contribution from other reaction channels cannot be neglected, unsaturated hydrocarbons easily break their multiple C-C bonds to form CO after their interactions with atomic…

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…

The physical nature and the correct definition of hydrogen bond (H-bond) are considered.\,\,The influence of H-bonds on the thermodynamic, kinetic, and spectroscopic properties of water is analyzed.\,\,The conventional model of H-bonds as…

Water is necessary both for the evolution of life and its continuance. It possesses particular properties that cannot be found in other materials and that are required for life-giving processes. These properties are brought about by the…

It is proposed that the rapid observed homogeneous nucleation of ice dust in a cold, weakly-ionized plasma depends on the formation of hydroxide (OH$^-$) by fast electrons impacting water molecules. These OH$^{-}$ ions attract neutral water…

Collision cross sections and rate constants between two ground- state oxygen molecules are investigated theoretically at translational energies below $\sim 1$K and in zero magnetic field. We present calculations for elastic and spin-…

Coulomb repulsion between the unevenly-bounded bonding "-" and nonbonding ":" electron pairs in the "O2- : H+/p-O2-" hydrogen-bond is found to originate the anomalies of low-compressibility, phonon relaxation dynamics, proton symmetrization…

Halogen bonding has emerged as an important noncovalent interaction in a myriad of applications, including drug design, supramolecular assembly, and catalysis. Current understanding of the halogen bond is informed by electronic structure…

Usually microscopic electrostatic field around ions is neglected when the ionization energy is concerned. The ionization energy is considered to be equal to that of a separate atom (molecule). Here the energy of the electrostatic field…

We theoretically investigate the quantum correlations (in terms of concurrence of indistinguishable electrons) in a prototype molecular system (hydrogen molecule). With the assistance of the standard approximations of the linear combination…