2010 Fiscal Year Final Research Report
Development of highly accurate Multi-Component Molecular Theory and its application
| Project/Area Number |
20350013
|
|---|
| Research Category |
Grant-in-Aid for Scientific Research (B)
|
| Allocation Type | Single-year Grants |
|---|
| Section | 一般 |
|---|
| Research Field |
Physical chemistry
|
|---|
| Research Institution | Yokohama City University |
|---|
Principal Investigator |
TACHIKAWA Masanori Yokohama City University, 生命ナノシステム科学研究科, 教授 (00267410)
|
|---|
| Co-Investigator(Kenkyū-buntansha) |
MAEZONO RYO 北陸先端科学技術大学院大学, 情報科学研究科, 講師 (40354146)
|
|---|
| Co-Investigator(Renkei-kenkyūsha) |
KITA YUKIUMI 横浜市立大学, 生命ナノシステム科学研究科, 助教 (40453047)
|
|---|
| Project Period (FY) |
2008 – 2010
|
| Keywords | 多成分系分子理論 / 多成分系密度汎関数法 / 多成分系量子モンテカルロ法 / 陽電子化合物 / 水素結合 / H / D同位体効果 / Colle-Salvetti型相関関数 / 多成分系経路積分法 |
|---|
| Research Abstract |
We have developed highly accurate Multi-Component Molecular Theory, such as multi-component quantum Monte Carlo and ab initio path integral molecular dynamics. Multi-component quantum Monte Carlo has been applied to some positronic compounds, and obtained the lowest variational energies. Ab initio path integral molecular dynamics simulation of M+(H3O2-) (M=Li, Na, and K) has been carried out to analyze how the structure and dynamics of low-barrier hydrogen-bonded Zundel anion, H3O2-, can be affected by the counter alkali metal cation, M+. Our simulation predicts that the quantum proton transfer in Zundel anion can be strongly coupled to the motion of counter cation located nearby.
|
Research Products
(42 results)
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
[Journal Article] Film Formation from Mixed Solutions of 1,3,5-Triazine-2,4-dithione and Phosphate onto Au, Ag, and Cu Substrates2008
Author(s)
M. Yamamoto, M. Suzuki, M. Tachikawa, A. Fujishima, T. Miyazaki, H. Hisamitsu, K. Kojima, Y. Kadoma
-
Journal Title
J.Phys.Chem.C 112
Pages: 6914-6923
Peer Reviewed
-
-
-
-
-
