in order to represent the potential energy function over the whole range of r, many potentialenergy functions have been proposed. in the present paper, we employ many potential energyfunctions, to use numerov method for solving the nuclear schrödinger equation for the ifmolecule, as an example of a heteronuclear diatomic molecules. then we determine thespectroscopic constants eω , e e x ω , e b...

A state-of-the-art three-dimensional Langevin approach is used to explore the influence of the potential-energy surface on the dynamical evolution of a system along its path to fission. Two macroscopic models have been used to parametrize the energy landscape: the Finite Range Liquid Drop Model (FRLDM) [1] and the Lublin-Strasbourg Drop (LSD) model [2]. The former is commonly used for the descr...

Using the core-mass approach, we have generated a vibrational-mass surface for the triatomic H3+. The coordinate-dependent masses account for the off-resonance nonadiabatic coupling and permit a very accurate determination of the rovibrational states using a single potential energy surface. The new, high-precision measurements of 12 rovibrational transitions in the ν2 bending fundamental of H3+...

interaction of meso — tetrakis (p-sulphonato phenyl) porphyrin (hereafter abbreviated to tspp)with na+ has been examined using hf level of theory with 6-31g* basis set. counterpoise (cp)correction has been used to show the extent of the basis set superposition error (bsse) on thepotential energy curves. the numbers of na+ have a significant effect on the calculated potentialenergy curve (includ...

Highly accurate potential energy functions for the HeI and HeBr molecules have been calculated using an ab initio treatment that included basis set extrapolation to the complete basis set, as well as spin-orbit coupling in the ground 2sigma+ and first 2pi excited doublet states. The rovibronic bound state energies and resonance lifetimes were also evaluated by a Prony analysis of the autocorrel...

We investigate the jump motion among potential energy minima of a Lennard-Jones model glass former by extensive computer simulation. From the time series of minima energies, it becomes clear that the energy landscape is organized in superstructures called metabasins. We show that diffusion can be pictured as a random walk among metabasins, and that the whole temperature dependence resides in th...

We show that the motion of a slightly compressible fluid is near that of an incompressible fluid. That is, for a given initial velocity field, the motion of a compressible fluid with large sound speed is near to that of an idealized incompressible fluid. We consider the compressible fluid motion in Lagrangian coordinates and show that it can be defined by two functions giving the kinetic and po...

Molecular motors convert chemical energy into mechanical force and movement. Operating at energies just above those of the thermal bath, these motors experience large fluctuations, and their physical description must be necessarily stochastic. Here, motor operation is described as a biased diffusion on a potential energy surface defined by the interactions of the motor with its track and its fu...