• P K Chattaraj

      Articles written in Pramana – Journal of Physics

    • Electronegativity and hardness profiles of a chemical process: Comparison between quantum fluid density functional theory andab initio SCF method

      S Nath P K Chattaraj

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      Temporal evolution of electronegativity and hardness associated with a collision process between a Be atom and a proton has been studied within a quantum fluid density functional framework. In the presence of a third collisional partner to take away excess energy, this collision may lead to a chemical reaction producing a BeH+ molecule. For comparisonab initio SCF level calculation (with 6–31G** basis set) on BeH+ molecule with different geometries have been performed. Electronegativity equalization and maximum hardness principles are analyzed.

    • Propagation of a wavepacket on a model fractal lattice

      P K Chattaraj S Nath

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      Dynamics of a wavepacket on a model fractal surface has been studied by solving the pertinent time dependent Schrödinger equation. Spatial and temporal behaviour of charge and current densities and a local chemical potential for two different fractal lattices have been considered. Important insight into the dynamics has been obtained through time dependence of various quantities like macroscopic kinetic energy, global current, Shanon entropy, density correlation and global chemical potential. This study would be helpful in simulating adsorption and catalysis.

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