| 日時： |
2004年02月24日（火） 15：00〜16:30 |
| 場所： |
京都大学 工学部物理系校舎 2階 214-215ゼミ室 |
| 講演者： |
Dr. Piotr Ordon (Department of Engineering Physics and Mechanics, Kyoto University (Japan); Molecular Modeling Lab. Wroclaw Agricultural Academy, (Poland)) |
| 講演題目： |
Investigation of the role of the chemical potential and hardness renormalization within the chemical systems |
| 講演要旨： |
The idea of chemical hardness is used to predict so called nuclear reactivity. It was noticed, that the derivative of force acting on nuclei versus number of electrons plays important role in studying molecular reactivity. We show that second derivative of this force shows how chemical hardness depends on molecular deformations. It is given by Hellmann-Feynman electrostatic theorem. Namely this coupling is given by the sum of electrostatic forces (due to electronic cloud) in negative and positive ions applied to the nuclei. The resulting deformation-induced local instability leads to chemical transformations and can be analyzed by renormalization of the molecular hardness through the molecular deformation energy. Linear combinations of normal modes are shown to be useful for description ofmechanically induced molecular deformations and for definition of the reaction path. Properties of the energy function E(N, Q) in the canonical ensemble and the thermodynamic potential in the grand canonical ensemble W(m, Q) have been analyzed, on the basis of the second order approximation proposed by Liu and Parr. Renormalization of all derivatives explored asreactivity indices in Conceptual DFT has been demonstrated (chemical potential m, global hardness h, number of electrons N, global softness S) for an oscillating system. Numerical results and specific formulas are presented. |
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