2011 Fiscal Year Final Research Report
Direct ab-initio MD Study on real time reaction dynamics of solvation clusters.
| Project/Area Number |
21550002
|
|---|
| Research Category |
Grant-in-Aid for Scientific Research (C)
|
| Allocation Type | Single-year Grants |
|---|
| Section | 一般 |
|---|
| Research Field |
Physical chemistry
|
|---|
| Research Institution | Hokkaido University |
|---|
Principal Investigator |
|
|---|
| Project Period (FY) |
2009 – 2011
|
| Keywords | クラスター / 反応動力学 / 微視的溶媒和 / イオン化 / 電子捕捉 / SN2反応 / 溶媒和電子 |
|---|
| Research Abstract |
Reaction dynamics of micro-solvated molecules have been investigated by means of direct ab-initio molecular dynamics (MD) method. The purposes of this study are to elucidate the dominant factor on the reaction channels in clusters, and to develop a new technique to control the reaction channels. It was found that the temperature of cluster dominates on the reaction channel in case of ionization.
|
Research Products
(55 results)
