2015 Fiscal Year Final Research Report
Theoretical study of photoionization cross sections optimized by the analytical derivative method within the complex coordinate approach.
| Project/Area Number |
24550032
|
|---|
| Research Category |
Grant-in-Aid for Scientific Research (C)
|
| Allocation Type | Multi-year Fund |
|---|
| Section | 一般 |
|---|
| Research Field |
Physical chemistry
|
|---|
| Research Institution | Keio University |
|---|
Principal Investigator |
|
|---|
| Co-Investigator(Kenkyū-buntansha) |
IWATA Suehiro 慶應義塾大学, 理工学部, 訪問教授 (20087505)
|
|---|
| Project Period (FY) |
2012-04-01 – 2016-03-31
|
| Keywords | 複素座標法 / 複素基底関数法 / 光イオン化 / 自動イオン化 / 解析的微分法 / 振動数依存分極率 |
|---|
| Outline of Final Research Achievements |
For the detailed understanding of photoionization of atoms and molecules, quantitative description is necessary not only for the electronic bound states but also for the continuum states. For this purpose, we have developed a computational method representing coulomb wave functions in terms of several Slater-type basis functions with the optimized complex orbital exponents with the analytical gradient method. The optimized orbital exponents show an interesting distribution on the complex plane, and the physical implication was analyzed.
We have constructed cSTO-NG basis sets by representing a cSTO by N term Gaussian-type orbitals, and applied them to the calculation of the lowest Feshbach resonance of H2 and the photoionization cross section of the He atom including autoionization features due to doubly excited states.
|
| Free Research Field |
理論化学
|
