2011 Fiscal Year Final Research Report
Theoretical study on resonance states and photoionization processes with the combination of complex coordinate method and analytical derivative method
| Project/Area Number |
21550024
|
|---|
| Research Category |
Grant-in-Aid for Scientific Research (C)
|
| Allocation Type | Single-year Grants |
|---|
| Section | 一般 |
|---|
| Research Field |
Physical chemistry
|
|---|
| Research Institution | Keio University |
|---|
Principal Investigator |
|
|---|
| Project Period (FY) |
2009 – 2011
|
| Keywords | 複素座標法 / 共鳴状態 / 光イオン化 / 自動イオン化 / 複素基底関数 / 振動数依存分極率 / 解析的微分法 / 軌道指数最適化 |
|---|
| Research Abstract |
The complex coordinate method is a theoretical method to evaluate directly both the energy level and lifetime of resonance states. This study develops an efficient theoretical method to evaluate atomic and molecular photoionization cross sections. To solve a long-standing problem in the previous calculation scheme, which is the difficulty in selecting appropriate basis functions, we propose to variationally optimize the frequency-dependent polarizability with respect to complex orbital exponents, with using analytically evaluated first and second derivatives of the polarizability.
|
