Development of electron/nuclear quantum molecular dynamics method
| Project/Area Number |
21850022
|
|---|
| Research Category |
Grant-in-Aid for Research Activity Start-up
|
| Allocation Type | Single-year Grants |
|---|
| Research Field |
Physical chemistry
|
|---|
| Research Institution | Kyushu University |
|---|
Principal Investigator |
ISHIMOTO Takayoshi 九州大学, 稲盛フロンティア研究センター, 特任助教 (50543435)
|
|---|
| Project Period (FY) |
2009 – 2010
|
| Project Status |
Completed (Fiscal Year 2010)
|
| Budget Amount *help |
¥2,730,000 (Direct Cost: ¥2,100,000、Indirect Cost: ¥630,000)
Fiscal Year 2010: ¥1,365,000 (Direct Cost: ¥1,050,000、Indirect Cost: ¥315,000)
Fiscal Year 2009: ¥1,365,000 (Direct Cost: ¥1,050,000、Indirect Cost: ¥315,000)
|
|---|
| Keywords | 計算化学 / プロトン移動 / 量子化学 / H/D同位体効果 / 分子動力学 / 量子効果 / H/D同位体効 / H / D同位体効 |
|---|
| Research Abstract |
To analyze the quantum effect of nuclei, i. e., proton, in a hydrogen bonding molecular systems, I focused on A, development of electron/nuclear quantum molecular dynamics method, B. application to the proton transfer chemical reaction. The developed method enables us to adequately treat the coupling between electron and proton. I clearly succeeded that detailed analysis of proton transfer chemical reaction with the geometrical relaxation and electronic structure.
|
Report
(3 results)
Research Products
(12 results)
