相关论文: Classical and semiclassical studies of the hydroge…

Multicomponent methods are a conceptually simple way to include nuclear quantum effects into quantum chemistry calculations. In multicomponent methods, the electronic molecular orbitals are described using the linear combination of atomic…

We consider a system of two particles in noncommutative space which is rotationally invariant. It is shown that the coordinates of the center-of-mass position and the coordinates of relative motion satisfy noncommutative algebra with…

We calculate the atomic structure of hydrogen and helium, atoms and molecules in an intense magnetic field, analytically and numerically with a judiciously chosen basis.

We summarize various cases where chaotic orbits can be described analytically. First we consider the case of a magnetic bottle where we have non-resonant and resonant ordered and chaotic orbits. In the sequence we consider the hyperbolic…

We study the classical 120-degree and related orbital models. These are the classical limits of quantum models which describe the interactions among orbitals of transition-metal compounds. We demonstrate that at low temperatures these…

In the last decades several hydrogen-bond definitions were proposed by classical computer simulations. Aiming at validating their self-consistency on a wide range of conditions, here we present a comparative study of six among the most…

Analysis of the electron density distribution in clusters composed of hydrogen fluoride, water, and ammonia molecules, especially within the hydrogen-bond domains, reveals the existence of both \sigma- and \pi-binding between molecules. The…

At the fundamental level, our understanding of water hydrogen-bond dynamics has been largely built on the detailed analysis of classical molecular simulations. The latter served to develop a plethora of hydrogen bond definitions based on…

We consider the classical map proposed previously to be the exact classical analogue of Rydberg Molecules calculated with the approximations relevant to the multi-channel quantum defect theory. The resulting classical map is analyzed at…

A classical model of the hydrogen atom in a static electric field is studied, basing upon the work [ Hooker A. et al, {\it Phys. Rev. A}, 55 (1997) 4609 ]. In that work the electrons are supposed to move along Kepler orbits around the…

All leptons, quarks, and gauge bosons can be placed in the periodic table of elementary particles. As the periodic table of elements derived from atomic orbital, the periodic table of elementary particles is derived from the two sets of…

The hydrogen atom is a system amenable to an exact treatment within Schroedinger's formulation of quantum mechanics according to coordinates in four systems -- spherical polar, paraboloidal, ellipsoidal and spheroconical coordinates; the…

Establishing the existence of periodic orbits is one of the crucial and most intricate topics in the study of dynamical systems, and over the years, many methods have been developed to this end. On the other hand, finding closed orbits in…

Catacondensed benzenoids (those benzenoids having no carbon atom belonging to three hexagonal rings) form the simplest class of polycyclic aromatic hydrocarbons (PAH). They have a long history of study and are of wide chemical importance.…

In this paper, we introduced the 3D-Quantum Stationary Hamilton Jacobi Equation for a central potential, and established the 3D quantum law of motion of an electron in the presence of such a potential. We established a system of three…

A system of two initially homogeneous, physically real fields uniformly attracted to each other is considered as the simplest basis of the self-developing world structure. It is shown that the system is unstable against periodic cycles of…

When a hydrogen-like atom is treated as a two dimensional system whose configuration space is multiply connected, then in order to obtain the same energy spectrum as in the Bohr model the angular momentum must be half-integral.

Semiclassical oscillation of the electron through the nucleus of the H atom yields both the exact energy and the correct orbital angular momentum for l=0 quantum states. Similarly, electron oscillation through the nuclei of H2+ accounts for…

A numerical study of the quantum double pendulum is conducted. A suitable quantum scaling is found which allows to have as the only parameters the ratios of the lengths and masses of the two pendula and a (quantum) gravity parameter…

The intersection of Quantum Chemistry and Quantum Computing has led to significant advancements in understanding the potential of using quantum devices for the efficient calculation of molecular energies. Simultaneously, this intersection…