Related papers: Chemical Bonding in the C$_2$ Molecule
We present a model of a coupled bosonic atom-molecule system, using the recently developed c-field methods as the basis in our formalism. We derive expressions for the s-wave scattering length and binding energy within this formalism, and…
'Oriented external electric fields (OEEFs)' have been shown to have great potential in being able to provide unprecedented control of chemical reactions, catalysis and selectivity with applications ranging from H2 storage to molecular…
The spin activity in macromolecules such as DNA and oligopeptides, in the context of the Chiral Induced Spin Selectivity (CISS) has been proposed to be due to the atomic Spin-Orbit Coupling (SOC) and the associated chiral symmetry of the…
With the use of the density function calculations we show that the actual crystal structure of Cs$_2$CuCl$_2$Br$_2$ should contain elongated in the $ab-$plane CuCl$_4$Br$_2$ octahedra, in contrast to the experimentally observed compression…
Two-mode valence electron configuration of carbon atoms lays the foundation of the unique two-mode amorphous state of the monoatomic carbon solid. From the fundamentals of solid-state physics, sp$^3$ and sp$^2$ amorphous carbons are two…
The solid-state reaction C + H$_2$O $\rightarrow$ H$_2$CO was studied experimentally following the codeposition of C atoms and H$_2$O molecules at low temperatures. In spite of the reaction barrier and absence of energetic triggering, the…
We study superconductivity in a three-orbital model for $f^2$ ions with the $\Gamma_3$ crystalline electric field (CEF) ground state. An antiferromagnetic interaction between the $\Gamma_7$ and $\Gamma_8$ orbitals is introduced to stabilize…
Chemical bonding governs how atoms interact to form compounds, thereby determining their physicochemical properties. Despite being an elusive concept, chemical bonding has led to the development of models and tools to explain and predict…
We present a generalized extension of the recently developed electron/hole-transfer Dynamically-weighted State-Averaged Constrained CASSCF (eDSC/hDSC) method to model charge transfer in the presence of spin-orbit coupling (SOC) for systems…
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,…
With the aim of future applications in quantum mechanical embedding in extended systems such as crystals, we suggest a simple and computationally efficient method which enables construction of a set of nonorthogonal highly localized…
One of the main characteristics of the new family of two-dimensional crystals of semiconducting transition metal dichalcogenides (TMD) is the strong spin-orbit interaction, which makes them very promising for future applications in…
We present a new methodology to analyze complicated multi-physics simulations by introducing a fictitious parameter. Using the method, we study quantum mechanical aspects of an organic molecule in water. The simulation is variationally…
Analysis of the electronic state of the CuO2 planes of high-Tc materials has been performed with special regard to the influence of the Coulomb interactions separated after moments. Different symmetry breaking effects were revealed. A…
We present quantum-theoretical studies of collisions between an open-shell S-state atom and a ^2Pi-state molecule in the presence of a magnetic field. We analyze the collisional Hamiltonian and discuss possible mechanisms for inelastic…
A Bose-Einstein condensate (BEC) of rubidium atoms is prepared in one of two degenerate energy minima in the second Bloch band of an optical square lattice. A subsequent oscillation of the BEC between the two energy minima is observed,…
Modern quantum chemistry can make quantitative predictions on an immense array of chemical systems. However, the interpretation of those predictions is often complicated by the complex wave function expansions used. Here we show that an…
The linear spin-1/2 Heisenberg antiferromagnet with exchanges $J_1$, $J_2$ between first and second neighbors has a bond-order wave (BOW) phase that starts at the fluid-dimer transition at $J_2/J_1 = 0.2411$ and is particularly simple at…
The lowest-lying states of LiH have been widely used to develop and calibrate many different methods in quantum mechanics. In this paper we show that the electron-transfer processes occurring in these two states are a difficult test for…
In this paper, we propose a generic and systematic approach for study of the electronic structure for atoms or molecules. In particular, we address the issue of single particle states, or orbitals, which should be one of the most important…