Related papers: Chemical bonding in three-membered ring systems
We quantify the accuracy of different non-self-consistent and self-consistent spin-orbit coupling (SOC) treatments in Kohn-Sham and hybrid density-functional theory by providing a band structure benchmark set for the valence and low-lying…
Rajasekharan and Girgis reported that binary systems with intermetallic compounds of a particular crystal structure form a straight line on a map using Miedema parameters. In this paper, the universality of that observation is examined.…
Four identical spinless bosons with purely attractive two-body short-range interactions and repulsive three-body interactions under external spherically symmetric harmonic confinement are considered. The repulsive three-body potential…
Five physics mechanisms of interaction leading to the binding of the ${\rm H}_3^+$ molecular ion are identified. They are realized in a form of variational trial functions and their respective total energies are calculated. Each of them…
By using solid-state reactions, we successfully synthesize new oxyselenides CsV$_2$Se$_{2-x}$O (x = 0, 0.5). These compounds containing V$_2$O planar layers with a square lattice crystallize in the CeCr$_2$Si$_2$C structure with the space…
The lowest energy configurations of Cn(n =< 55) clusters are obtained using the energy mini- mization technique with the conjugate gradient (CG) method where a modified Brenner potential is invoked to describe the carbon and hydrocarbon…
Valence energies for crystalline C, Si, Ge, and Sn with diamond structure have been determined using an ab-initio approach based on information from cluster calculations. Correlation contributions, in particular, have been evaluated in the…
The chirped-pulse interaction in the adiabatic coupling regime induces cyclic permutations of the energy states of a three-level system in the $V$-type configuration, which process is known as the three-level chirped rapid adiabatic…
The optimal kinematic parameters for the formation of the most stabilized products in direct three-body recombination Cs+ + Br- + R ---> CsBr + R with R = Hg, Xe, Kr are determined by the deformed polyhedron method for the third body energy…
We present an extension to the iterative Boltzmann inversion method to generate coarse-grained models with three-body intramolecular potentials that can reproduce correlations in structural distribution functions. The coarse-grained…
We introduce a theory of chemical bond with a corpuscular picture of electrons. It employs a minimal set of localized electron wave packets with 'floating and breathing' degrees of freedom and the spin-coupling of non-orthogonal…
We investigate the low-energy $^9$Be elastic scattering on two different targets (heavy, light) within a four-body framework using the Continuum-Discretized Coupled-Channels (CDCC) method. The $^9$Be projectile is described in a $\alpha +…
A variety of planar {\pi}-conjugated hydrocarbons such as heptauthrene, Clar's goblet and, recently synthesized, triangulene have two electrons occupying two degenerate molecular orbitals. The resulting spin of the interacting ground state…
The simple ultraviolet absorption spectrum of thiophene is investigated using a combination of a vibronic coupling model Hamiltonian with multi-configuration time-dependent Hartree quantum dynamics simulations. The model includes five…
We consider the non-relativistic four-boson system with short-range forces and large scattering length in an effective quantum mechanics approach. We construct the effective interaction potential at leading order in the large scattering…
In molecules like hydrogen, most chemical bonds are formed by sharing two electrons from each atom in the bonding molecular orbital (two-center-two-electron (2c2e) bonding). There are, however, different kinds of chemical bonding. The I3-…
The electronic structure of (group-III) metal-monochalcogenide monolayers exhibits many unusual features. Some, such as the unusually distorted upper valence band dispersion we describe as a 'caldera', are primarily the result of purely…
Medium and high-spin states in $^{133}$Ce were investigated using the $^{116}$Cd($^{22}$Ne, $5n$) reaction and the Gammasphere array. The level scheme was extended up to an excitation energy of $\sim22.8$ MeV and spin 93/2 . Eleven bands of…
High-spin structure of $^{109}$In has been investigated with the $^{100}$Mo($^{14}$N, 5$n$)$^{109}$In reaction at a beam energy of 78 MeV using the in-beam $\gamma$ spectroscopic method. The level scheme of $^{109}$In has been modified…
Based on relativistic wavefunctions from multiconfigurational Dirac-Hartree-Fock (MCDHF) and configuration interaction calculations, energy levels, radiative rates, and wavelengths are evaluated for all levels of 3s$^2$3p, 3s3p$^2$,…