Theory and its applications based on density matrix renormalization group for multiple-electronic-state chemical processes
| Project/Area Number |
25288013
|
|---|
| Research Category |
Grant-in-Aid for Scientific Research (B)
|
| Allocation Type | Partial Multi-year Fund |
|---|
| Section | 一般 |
|---|
| Research Field |
Physical chemistry
|
|---|
| Research Institution | Institute for Molecular Science |
|---|
Principal Investigator |
YANAI Takeshi 分子科学研究所, 理論・計算分子科学研究領域, 准教授 (00462200)
|
|---|
| Co-Investigator(Kenkyū-buntansha) |
KURASHIGE Yuki 分子科学研究所, 理論・計算分子科学領域, 助教 (30510242)
MOROKUMA Keiji 京都大学, 福井謙一記念研究センター, シニアリサーチフェロー (40111083)
|
|---|
| Research Collaborator |
CHALPUSKY Jakub
TRAN Lan
SAITOW Masaaki
CHUNG Lung Wa
LIU Fengyi
|
|---|
| Project Period (FY) |
2013-04-01 – 2016-03-31
|
| Project Status |
Completed (Fiscal Year 2015)
|
| Budget Amount *help |
¥18,720,000 (Direct Cost: ¥14,400,000、Indirect Cost: ¥4,320,000)
Fiscal Year 2015: ¥4,160,000 (Direct Cost: ¥3,200,000、Indirect Cost: ¥960,000)
Fiscal Year 2014: ¥4,290,000 (Direct Cost: ¥3,300,000、Indirect Cost: ¥990,000)
Fiscal Year 2013: ¥10,270,000 (Direct Cost: ¥7,900,000、Indirect Cost: ¥2,370,000)
|
|---|
| Keywords | 密度行列繰り込み群 / 化学反応 / 励起状態 / フォトクロミック / 酵素反応 / 電子相関 / 量子化学 / 理論計算 / スピン軌道相互作用 / 超微細相互作用 / 酸素発生触媒 / 光合成 / 多状態法 |
|---|
| Outline of Final Research Achievements |
We developed an advanced quantum chemical theory based on density matrix renormalization group (DMRG) for accurately describing complex chemical phenomena associated with reaction pathways mediated through several different electronic states, such as excited states, spin states, oxidation states, etc. In order to properly account for electronic processes involved with multiple electronic states, the multi-state second-order quasi-degenerate perturbation theory was developed and implemented into an efficient computer program. Using the resulting theoretical method, we studied multinuclear transition metal complexes (manganese cluster, diferrate, desaturase) and photofunctioning organic molecule (spiropyran) to elucidate electronic details of the reaction mechanisms and chemical bondings.
|
Report
(4 results)
Research Products
(43 results)
-
-
[Journal Article] A pentanuclear iron catalyst designed for water oxidation2016
Author(s)
Masaya Okamura, Mio Kondo, Reiko Kuga, Yuki Kurashige, Takeshi Yanai, Shinya Hayami, Vijayendran K. K. Praneeth, Masaki Yoshida, Ko Yoneda, Satoshi Kawata, and Shigeyuki Masaoka
-
Journal Title
Nature
Volume: 530
Issue: 7591
Pages: 465-468
DOI
Related Report
Peer Reviewed / Acknowledgement Compliant
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
