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Anharmonicities provide a wealth of information about the vibrational dynamics, mode coupling and energy transfer within a polyatomic system. In this contribution we show how driven molecular dynamics trajectories can be used to extract…
By means of molecular dynamics simulations, we study the stationary points of the potential energy in a Lennard-Jones liquid, giving a purely geometric characterization of the energy landscape of the system. We find a linear relation…
This article covers few selected aspects of quantum theory of molecular rotations and vibrations. Triatomic molecules are the simplest systems, which show qualitative characteristics of larger polyatomic molecules. On the minimal example of…
We discuss nuclear dynamics at molecule-metal interfaces including non-equilibrium molecular junctions. Starting from the many-body states (pseudoparticle) formulation of the molecule-metal system in the molecular vibronic basis, we…
Local minima and the saddle points separating them in the energy landscape are known to dominate the dynamics of biopolymer folding. Here we introduce a notion of a "folding funnel" that is concisely defined in terms of energy minima and…
Nonadiabatic ring-polymer molecular dynamics employs the mapping approach to describe nonadiabatic effects within the ring-polymer ansatz. In this paper, it is generalized to allow for the nuclear and electronic degrees of freedom to be…
We analyze the supersymmetric features of isolated double-well potentials, both symmetric ones and ones under an asymmetric perturbation. Our studies are in concert with results obtained elsewhere. Further on, a particular interest is paid…
The pseudoharmonic oscillator potential is studied in non relativistic quantum mechanics with a generalized uncertainty principle characterized by the existence of a minimal length scale. By using a perturbative approach, we analytically…
Plenty of saddles on a multidimensional potential energy surface(PES) of two-dimensional microclusters, where atoms are interacting via Morse potential, are numerically located. The reaction paths emanating from the two types of the local…
We formally extend the energy landscape approach for the thermodynamics of liquids to account for saddle points. By considering the extensive nature of macroscopic potential energies, we derive the scaling behavior of saddles with system…
We show that in the framework of one-dimensional Bohmian Quantum Mechanics[1], for a particle subject to a potential undergoing a weak adiabatic change, the time averages of the particle's positions typically differ markedly from the…
A geometrical model which captures the main ingredients governing atom-diatom collinear chemical reactions is proposed. This model is neither near-integrable nor hyperbolic, yet it is amenable to analysis using a combination of the recently…
Multiple pendulums are investigated numerically and analytically to clarify the nonuniformity of average kinetic energies of particles. The nonuniformity is attributed to the system having constraints and it is consistent with the…
The Ap\'ery polynomials and in particular their asymptotic behavior play an essential role in the understanding of the irrationality of \zeta(3). In this paper, we present a method to study the asymptotic behavior of the sequence of the…
The quantum description of an atom with a magnetic quadrupole moment in the presence of a uniform effective magnetic field is analysed. The atom is also subject to rotation and a scalar potential proportional to the inverse of the radial…
Rotational spectra of diatomic molecules measured in the high-precision experiments are analyzed. Such a spectrum is usually fitted by an 8th order polynomial in spin. In fact, from the theoretical point of view, the rotational spectrum is…
We present a combination of theoretical calculations and experiments for the low-lying vibrational excitations of H and D atoms adsorbed on the Pt(111) surface. The vibrational band states are calculated based on the full three-dimensional…
We show the existence of ultra-long-range giant dipole molecules formed by a neutral alkali ground state atom that is bound to the decentered electronic wave function of a giant dipole atom. The adiabatic potential surfaces emerging from…
We study particle motion in rotating saddle-shaped potentials. It is known that such rotating potentials can generate bounded motion for particles with a parabolic dispersion law through the combination of potential, centrifugal and…
We investigate a classical lattice system with $N$ particles. The potential energy $V$ of the scalar displacements is chosen as a $\phi ^4$ on-site potential plus interactions. Its stationary points are solutions of a coupled set of…