2001 Fiscal Year Final Research Report Summary
Theoretical Study on the Design of Materials and the Control of Chemical Reactivity Based On Quantum Mechanics
| Project/Area Number |
11166232
|
|---|
| Research Category |
Grant-in-Aid for Scientific Research on Priority Areas (A)
|
| Allocation Type | Single-year Grants |
|---|
| Review Section |
Science and Engineering
|
|---|
| Research Institution | Kyoto University |
|---|
Principal Investigator |
TACHIBANA Akitomo. Craduate School of Engineering, Professor, 大学院・工学研究科, 教授 (40135463)
|
|---|
| Project Period (FY) |
1999 – 2001
|
| Keywords | Interface quantum chemistry / Control of reactivity / Regional density functional theory / Irreversible thermodynamics / Quantum design / Quantum mechanical law of mass action / Mesoscopic / Eectric chemical potential inequality principle |
|---|
| Research Abstract |
1. For quantum electrostatic systems composed of electrons and nuclei, it is clarified for 'the first time that the Hamiltonian of quantum electrodynamics (QED) derived from the viewpoint of "action through Medium," which is a ground for the relativity theory, gives new images of chemical interaction even in the non-relativistic limit. The conventional images of chemical interaction based on the viewpoint of "action at a distance" have been remade by our theory.
2. The gas-phase parasitic reaction in MR3/H2/NH3 (R=Me, Et; M=Al, Ga. In) systems in IXI-V nitride semiconductor crystal growth has been discussed by carrying out ab initio quantum chemical calculations. It is clearly shown that Al source gases enhance reactivity due to the strong M-tf coordination interaction for both of R = Me and Et. The substituent effect of alkyl groups ion the reactivity represents by means of the quantum energy densities, We have also investigated the epitaxial crystal growth of GaN for various surface o
… More
rientations.
3. The multi-reference configuration interaction (MRCI) calculations for small lithium and sodium clusters, and elucidate the interaction between atoms for various high-spin electronic states. The quantum energy densities depend extremely on the electronic state and represent the Characteristics of interaction clearly, and they also give new images of microscopic electronic stresses. It is found that the formation energies of sodium clusters is much smaller than that of the corresponding lithium clusters.
4. The wave-packet dynamics calculations in the quartet N2+ + 02 charge transfer (CT) system have been carried out by Beans of the Chebychev expansion Method, We have constructed the differentiate functions of PESs for the reactant and product states, which can be applied for the wave-packetdynamics calculations. Dependency of the CT reactivity on the vibrational excitation for N2+ has been investigated. The electron transfer processes and local electronic nature in the CT reaction have been discussed in terns of the quantum mechanical energy densities. Less
|
