Nuri Kolsuz

EMPIRICAL MANY-BODY POTENTIAL ENERGY FUNCTION CALCULATION FOR LITHIUM CLUSTERS IN BCC AND FCC SURFACE SYMMETRIES, AND CHEMISORPTION ENERGY OF ATOMIC OXYGEN ON LITHIUM BCC CLUSTERS

We have investigated the structure and energetics of lithium clusters containing 3 to 10 atoms in different bcc and fcc surface symmetries, and the interaction of an oxygen atom with lithium clusters in the bcc(100) and bcc(110) surface symmetries. Calculations have been performed by using an empirical many-body potential energy function, which comprises two- and three-body atomic interactions.

Theoretical investigation of triazine based a star shape pyrrole monomer

ABSTRACT In this work, we report a comprehensive theoretical investigation of electroactive star shaped pyrrole functionalized triazine monomer with two main goals. First goal of this work is to explore the physical and chemical properties of the monomer, then to investigate correlation between the experimental and the theoretical properties of monomer. The scale factor which is calculated from B3LYP/cc-pVDZ was determined as 0.985 for FT-IR and it is an important and reliable contribution to the literature. It is determined that the most appropriate basis set for this molecule. The other novel objective of this research is to investigate temperature effect on displacement of chlorine atoms in 2,4,6-trichloro-1,3,5-triazine. This method applied for the first time in the literature for triazines is especially crucial to the synthesis of unsymmetrical triazines.

On the Mn-In-Ni Diatoms: Electronic Properties Depending on Spin Multiplicity

In this study, Ni, Mn and In atoms formed by different combinations of diatoms due to the spin multiplicity of electronic structure characteristics have been investigated. Calculations have been performed by Density Functional Theory within B3LYP functional and CEP-121G basis set. Diatoms with the first five spin multiplicity configurations have been investigated and the most stable state has been determined. The energetics, such as binding energy, frontier molecular orbital energies of six possible diatoms have been calculated in their ground state with their lowest five spin multiplicities.

Quantum calculations of vibrational harmonic energy transfer in collinear collisions of X2Y2 + A and X2Y2 + A2

Abstract Quantum calculations of translational-vibrational energy transfer in atom-four-atom and diatom-four-atom collinear collisions are reported. Energy transfer shows a strong dependence on the reduced mass of the collision system and on whether the incoming particle is an atom or a molecule. Atom-molecule collisions are more efficient for energy transfer purposes.