相关论文: The MCAS Way
A semicalssical method based on surface-hopping techniques is developed to model the dynamics of radiative association with electronic transitions in arbitrary polyatomic systems. It can be proven that our method is an extension of the…
An ultracold gas of coupled two-component atoms in an optical field is studied. Due to the internal two-level structure of the atoms, three competing energy terms exist; atomic kinetic, atomic internal, and atom-atom interaction energies. A…
The molecular dissociation energy has often been explained and discussed in terms of singlet bonds, formed by bounded pairs of valence electrons. In this work we use a highly correlated resonating valence bond ansatz, providing a consistent…
The conventional technique for solving the equations of quantum chemistry (of solid state) is extended unconventionally to the structures possessing certain symmetries. This proposal concerns changing the way for selection of occupied…
An analysis of classical mechanics in a complex extension of phase space shows that a particle in such a space can behave in a way redolant of quantum mechanics; additional degrees of freedom permit 'tunnelling' without recourse to…
Formation of the complex structure with 16 atoms in the orthorhombic cell, space group Cmca (Pearson symbol oC16) was experimentally found under high pressure in the alkali elements (K, Rb, Cs) and polyvalent elements of groups IV (Si, Ge)…
We formulate a quantum phase space for rotational and nuclear-spin states of rigid molecules. For each nuclear spin isomer, we re-derive the isomer's admissible angular momentum states from molecular geometry and nuclear-spin data,…
A distinguishing feature of multi-species boson systems is the appearance of the odd channel, in which the spins of two different bosons are coupled to an odd integer. Through exact numerical solutions of the Schrodinger equation for a…
A set of interacting particles are coupled to a phenomenological core described using the generalized coherent state model. Among the particle-core states a finite set which have the property that the angular momenta carried by the proton…
Chemical bonding and electronic structure of MgB2, a boron-based newly discovered superconductor, is studied using self-consistent band structure techniques. Analysis of the transformation of the band structure for the hypothetical series…
In this Chapter we reexamine the concept of $\textit{covalency}$ and $\textit{ionicity}$ on example of the simplest molecules. First, starting from the exact expression for the two-particle wave function in the case of $H_2$ molecule within…
The path integral is not typically utilized for analyzing entanglement experiments, in part because there is no standard toolbox for converting an arbitrary experiment into a form allowing a simple sum-over-history calculation. After…
We discuss the electronic transport through molecules in the Kondo regime. We concentrate here on the influence of molecular vibrations. Two types of vibrations are investigated: (i) the breathing internal molecular modes, where the…
Disagreement percolation connects a Gibbs lattice gas and i.i.d. site percolation on the same lattice such that non-percolation implies uniqueness of the Gibbs measure. This work generalises disagreement percolation to the hard-sphere model…
We have developed the general grid method for multi-channel scattering of bosonic atoms inside a harmonic waveguide with transverse anisotropy. This approach is employed to analyze elastic as well as inelastic multi-channel confined…
Mixed-quantum classical (MQC) methods for simulating the dynamics of molecules at metal surfaces have the potential to accurately and efficiently provide mechanistic insight into reactive processes. Here, we introduce simple two-dimensional…
In this paper, we develop the notion of the linear atomic quantum coupler. This device consists of two modes propagating into two waveguides, each of them includes a localized and/or a trapped atom. These waveguides are placed close enough…
We consider a class of "harmonic variations" for nonsingular curves, obtained as asymptotic degenerations along bitangents. On a geometric level, we obtain an attractive relationship between the class and the genus of $C$. The distribution…
In a recent experiment by Schaetz group \cite{weckesser2021}, the quantum $s$-wave regime has been attained for alkali and alkaline-earth atom-ion combination (Li-Ba$^+$). We investigate possible outcomes from interaction of this ion-atom…
Analytic results for the conductance of a molecular wire attached to mesoscopic tubule leads are obtained. They permit to study linear transport in presence of low dimensional leads in the whole range of parameters. In particular contact…