Related papers: Chemical Bonding in the C$_2$ Molecule
We report a new scheme to create weakly bound Cs$_2$ molecules from an atomic Bose-Einstein condensate. The method is based on switching the magnetic field to a narrow Feshbach resonance and yields a high atom-molecule conversion efficiency…
We investigate the spin- and energy dependent tunneling through a single organic molecule (CoPc) adsorbed on a ferromagnetic Fe thin film, spatially resolved by low-temperature spin-polarized scanning tunneling microscopy. Interestingly,…
We investigate the orientation dependence of Enhanced Ionization (EI) during strong-field-driven nuclear motion in acetylene (C$_2$H$_2$). Here, we both initiate and probe molecular dynamics in acetylene with intense 6-fs cross-polarized…
We consider a mixture of two distinct species of atoms of pseudospin-1/2 with both intraspecies and Interspecies spin-exchange interactions, and find all the ground stats in a general case of the parameters in the effective Hamiltonian. In…
We present a first-principles many-body analysis of multi-orbital lattice susceptibilities in the metallic phase of the quasi-twodimensional compound LiVS$_2$. We base this on advanced correlated electronic structure methods for the…
We demonstrate how to determine numerically nearly exact orthonormal orbitals that are optimal for evaluation of the energy of arbitrary (correlated) states of atoms and molecules by minimization of the energy Lagrangian. Orbitals are…
We study the role of particle geometry in the ordering of bilayers of bent-core particles using a simplified two-dimensional model. Particles are confined to two parallel one-dimensional layers and can adopt only two discrete orientations…
A one-electron Schroedinger equation based on special one-electron potentials for atoms is shown to exist that produces orbitals for an arbitrary molecule that are sufficiently accurate to be used without modification to construct single-…
The nature of the newly proposed two-positron bond in (PsH)2, which is composed of two protons, four electrons and two positrons, is considered in this contribution. The study is done at the multi-component-Hartree-Fock (MC-HF) and the…
We solve a two-body problem for electrons in a one-dimensional system to show that two-electron bound states can arise as a result of the image-potential-induced spin-orbit interaction (iSOI). The iSOI contributes an attractive component to…
We study numerically the dynamics of acetanilide (ACN) molecules placed on a flat surface of a multilayer hexagonal boron nitride structure. We demonstrate that the ACN molecules, being achiral in three dimensions, become chiral after being…
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…
We report the failure of coupled-cluster valence-bond (CCVB) theory with two-pair configurations [J. Chem. Phys. 2009, 130, 084103 (2009)] for open-shell (OS) spin-frustrated systems where including three-pair configurations is necessary to…
Advances in nanotechnology now allow the creation of artificial atoms - engineered structures whose electronic states closely mimic those of real atoms. Understanding how these artificial atoms interact and bond is key to designing new…
The local intermolecular structure and related dynamics in the liquid cis-trans N-methylformamide mixture at ambient temperature and density conditions have been systematically studied by employing Born-Oppenheimer molecular dynamics…
Motivated by recent experimental progress in transition metal oxides with the K$_2$NiF$_4$ structure, we investigate the magnetic and orbital ordering in $\alpha$-Sr$_2$CrO$_4$. Using first principles calculations, first we derive a…
Hexagonal BaTiO_3 undergoes a structural phase transition to an orthorhombic C222_1 phase at T_0 = 222 K. The transition is driven by a soft optical mode with E_2u symmetry whose couplings force the appearance of a spontaneous E_2g strain…
State-of-the-art quantum chemical methods are applied to the study of the multiorbital correlated electronic structure of a Fe-As compound, the recently discovered LiFeAs. Our calculations predict a high-spin, S=2, ground-state…
Interatomic hopping mediated by spin-orbit coupling (SOC) entangles spin, orbital and sublattice degrees of freedom of electrons, leading to the emergence of intriguing phenomena such as novel topological insulators and exotic…
We suggest that Cobalt-Oxychalcogenide layers constructed by vertex sharing CoA$_2$O$_2$ (A=S,Se,Te) tetrahedra, such as BaCoAO, are strongly correlated multi-orbital electron systems that can provide important clues on the cause of…