Related papers: Chemical bonding in three-membered ring systems
Hydrogen bonding in infinite HF and HCl bent (zigzag) chains is studied using the ab initio coupled-cluster singles and doubles (CCSD) correlation method. The correlation contribution to the binding energy is decomposed in terms of…
Molecular bonds can be divided into four primary types: ionic, covalent, van der Waals and hydrogen bonds. At ultralow temperatures a novel binding type emerges paving the way for novel molecules and ultracold chemistry [1,2]. The…
We show that a simple correlated wave function, obtained by applying a Jastrow correlation term to an Antisymmetrized Geminal Power (AGP), based upon singlet pairs between electrons, is particularly suited for describing the electronic…
In ultrarelativistic heavy-ion collisions, the event-by-event variation of the elliptic flow $v_2$ reflects fluctuations in the shape of the initial state of the system. This allows to select events with the same centrality but different…
We report results of systematic analysis of confined steadily rotating patterns in the two-component BEC including the spin-orbit coupling (SOC) of the Rashba type, which acts in the interplay with the attractive or repulsive…
The electronic structures and properties of 2-oxazolidinone and the related compound cycloserine (CS) have been investigated using core and valence photoelectron spectroscopy and theoretical calculations. Isomerization of the central…
The spectrum of a hexagonal ring is analysed using concepts of group theory and a tight-binding model with first, second and third neighbours. The two doublets in the spectrum are explained with the $C_3$ symmetry group together with…
In our research, we studied 9 eclipsing binary stars: AR Lac, U CrB, S Equ, SU Boo, VV UMa, WW Gem, YY Eri, V0404 Lyr, HP Aur. We collected large sets of moments of minima from BRNO and observational data from AAVSO databases. Then, we…
We investigate the elastic scattering of $^9$Be on $^{208}$Pb at beam energies above (50 MeV) and below (40 MeV) the Coulomb barrier. The reaction is described within a four-body framework using the Continuum-Discretized Coupled-Channels…
The formalism that describes radiative-capture reactions at low energies within an extended two-cluster potential model is presented. Construction of the operator of single-photon emission is based on a generalisation of the Siegert theorem…
The structure of the Borromean nucleus $^9$Be ($\alpha+\alpha+n$) is addressed within a three-body approach using the analytical transformed harmonic oscillator method. The three-body formalism provides an accurate description of the…
We present first-principles band calculations as well as structural optimization of the orthorhombic K$_1$C$_{60}$ polymerized phase. We found three-dimensional inter-fullerene bonding/anti-bonding characters consisting of $t_{1u}$…
The synthesis, infra-red, Raman and NMR spectra and crystal structure of 2, 4, 4- trimethyl-4, 5- dihydro-3H-benzo[b] [1, 4] diazepin-1-ium tetrachlorocadmate, [C12H17N2]2CdCl4 and benzene-1,2-diaminium decachlorotricadmate(II)…
The Diels-Alder cycloaddition, in which a diene reacts with a dienophile to form a cyclic compound, counts among the most important tools in organic synthesis. Achieving a precise understanding of its mechanistic details on the quantum…
In this work, we have focused on microsolvation of isopropyl cyanide (i-PrCN) as isopropyl cyanide has been recently detected in interstellar space and is of great importance from the astrochemical and bio-chemical point of view for its…
We present a study of the crystal structure of the 1-2-3 superconductor [Ca(x)La(1-x)][Ba$(1.75-x)La(0.25+x)]Cu(3)O(y) (``CLBLCO''). Because of the presence of both La and Ba ions in the ``Ba'' layer, the local symmetry of YBa(2)Cu(3)O(y)…
A structural model for intermediate sized silicon clusters is proposed that is able to generate unique structures without any dangling bonds. This structural model consists of bulk-like core of five atoms surrounded by fullerene-like…
A structural model for intermediate sized silicon clusters is proposed that is able to generate unique structures without any dangling bonds. This structural model consists of bulk-like core of five atoms surrounded by fullerene-like…
We develop a correlated-electron minimal model for the normal state of charged phenanthrene ions in the solid state, within the reduced space of the two lowest antibonding molecular orbitals of phenanthrene. Our model is general and can be…
Cyclopentadiene (c-C5H6) is considered a key molecule in the formation of polycyclic aromatic hydrocarbons (PAHs) in the interstellar medium (ISM). The synthesis of PAHs from simpler precursors is known as the "bottom-up" theory, which, so…