Adiabatic representation Representation in which the electronic wave functions are calculated for fixed (i.e., nonmoving) nuclei. Avoided intersection Case in which two potential energy surfaces come together but do not intersect. Conical intersection Case in which two potential energy surfaces intersect such that their separation decreases to zero linearly in the relevant nuclear coordinates. ...

hf level of ab initio calculations with basis-set 6-31g including full counterpoise correction hasbeen applied to compute the asphis potential with the ser and hisser potential with the asp inasphisser trimer. the potential energy surface has a minimum of -16.765 kcal/mol in r1=1.912nm and r2=2.719 nm. the optimum computed curves for two interactions were fitted withintermolecular pair potentia...

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...

We have used a variational approach to calculate some thermodynamic properties of the quasi-one dimensional liquid 3He such as the energy, entropy, free energy, equation of state and heat capacity at finite temperature. We have employed the Lennard-Jones potential as the inter-atomic interaction. We have seen that the total energy increases by increasing both temperature and density....

In this paper, size dependent beam type peizoelectric energy hardvester is investigated. For this goal, first nonlinear formulation of isotropic piezoelectric Euler-Bernoulli nano-beam is developed based on the size-dependent piezoelectricity theory then special beam type piezoelectric energy hardvester is probed for different parameters. Basic nonlinear equations of piezoelectric nano-beam are...