Energy resolved helium atom scattering results for the multiple excitation of the perpendicular vibrations ~S modes! of a krypton monolayer adsorbed on Pt~111! are presented for a wide range of incident angles. These measurements, which were obtained for incident helium atom energies much greater than the fundamental S-mode energy, are modeled within a general multiphonon scattering theory usin...

The steady-state nucleation rate and flux of composite nucleus at the saddle point is studied by extending the theory of binary nucleation. The Fokker-Planck equation that describes the nucleation flux is derived using the Master equation for the growth of the composite nucleus, which consists of the core of the final stable phase surrounded by a wetting layer of the intermediate metastable pha...

The doublet and quartet potential energy surfaces for the Ti++C2H6→TiC2H+4+H2 and Ti++C2H6→TiCH+2+CH4reactions are studied using density functional theory(DFT) with the B3LYP functional and ab initiocoupled cluster CCSD(T) methods with high quality basis sets. Structures have been optimized at the DFT level and the minima connected to each transition state (TS) by following the intrinsic reacti...

In this work, theoretical investigations on carbon nanotube with oxygen atom have been carried out by firstprinciplescalculations and density functional theory and hartree fock theory in 3-216 and 6-316 basis sets. Theinteraction energy of the oxygen atom to a CNT is calculated. The effects of this substitutions have beeninvestigated on the during transplantation (10,0) single-walled carbon nan...

In this paper we describe the generation of a displaced subdivision surface directly from a set of unorganized points. The displaced subdivision surface is an efficient mesh representation that defines a detailed mesh with a displacement map over a smooth domain surface, and has many benefits including compression, rendering, and animation, which overcome limitations of an irregular mesh produc...

The potential energy surface of gaseous glycine determined years ago in the ab initio B3LYP/6-311++G** calculations is composed of thirteen stable conformers. We performed the ab initiomolecular orbital calculations as the starting point to carry out a force field and normal coordinatecalculation on the most stable conformer of non-zwitterionic glycine [conformer (I)]. Thecalculations were carr...

Dynamic fracture in a wide class of materials reveals a "fracture energy" Gamma much larger than the expected nominal surface energy due to the formation of two fresh surfaces. Moreover, the fracture energy depends on the crack velocity, Gamma=Gamma(upsilon). We show that a simple dynamical theory of viscoplasticity coupled to asymptotic pure linear elasticity provides a possible explanation to...

A new four-dimensional potential energy surface for CO2-C2H2 complex has been calculated by the ab initio methods at MP2/cc-pVXZ and MP2/aug-cc-pVXZ theory. For calculating the PES of the CO2-C2H2 complex, we have chosen to follow the supermolecule approach. The complete basis set limit of potential energy surface has been taken by extrapolation. Our MP2 results showed the most stable form of C...