| Project/Area Number |
24654184
|
|---|
| Research Category |
Grant-in-Aid for Challenging Exploratory Research
|
| Allocation Type | Single-year Grants |
|---|
| Research Field |
Geochemistry/Astrochemistry
|
|---|
| Research Institution | Quantum Chemistry Research Institute |
|---|
Principal Investigator |
NAKASHIMA Hiroyuki 特定非営利活動法人量子化学研究協会, 研究所, 部門長 (80447911)
|
|---|
| Project Period (FY) |
2012-04-01 – 2014-03-31
|
| Project Status |
Completed (Fiscal Year 2013)
|
| Budget Amount *help |
¥3,900,000 (Direct Cost: ¥3,000,000、Indirect Cost: ¥900,000)
Fiscal Year 2013: ¥1,950,000 (Direct Cost: ¥1,500,000、Indirect Cost: ¥450,000)
Fiscal Year 2012: ¥1,950,000 (Direct Cost: ¥1,500,000、Indirect Cost: ¥450,000)
|
|---|
| Keywords | シュレーディンガー方程式 / ディラック方程式 / Non-BO計算 / 星間分子 / 水素クラスター / イオン種の励起状態 |
|---|
| Research Abstract |
Hydrogen clusters and its relative compounds are well known as the key molecules in space chemistry. Due to light hydrogen, however, the quantum effect of the nuclear motion cannot be ignored and the non-Born-Oppenheimer (non-BO) calculation should be essentially important in these systems. We extended the method for solving the Schroedinger equations to the non-BO calculations especially for accurately describing the electronic, vibrational, and rotational excited states, using hydrogen molecular ion as a target. We also proposed the analysis method to obtain the potential curve from the non-BO wave function. We also performed the very accurate calculations of the several hydrogen clusters on the BO approximation. The present study could establish a new basic theoretical method for space chemistry as an exploratory research and we will apply it to more complex hydrogen related compounds in near future to explore molecular evolution process in space.
|
