Theoretical study of photoionization cross sections optimized by the analytical derivative method within the complex coordinate approach.
| Project/Area Number |
24550032
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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| Allocation Type | Multi-year Fund |
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| Section | 一般 |
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| Research Field |
Physical chemistry
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| Research Institution | Keio University |
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Principal Investigator |
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| Co-Investigator(Kenkyū-buntansha) |
IWATA Suehiro 慶應義塾大学, 理工学部, 訪問教授 (20087505)
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| Project Period (FY) |
2012-04-01 – 2016-03-31
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| Project Status |
Completed (Fiscal Year 2015)
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| Budget Amount *help |
¥5,590,000 (Direct Cost: ¥4,300,000、Indirect Cost: ¥1,290,000)
Fiscal Year 2015: ¥1,170,000 (Direct Cost: ¥900,000、Indirect Cost: ¥270,000)
Fiscal Year 2014: ¥1,170,000 (Direct Cost: ¥900,000、Indirect Cost: ¥270,000)
Fiscal Year 2013: ¥1,170,000 (Direct Cost: ¥900,000、Indirect Cost: ¥270,000)
Fiscal Year 2012: ¥2,080,000 (Direct Cost: ¥1,600,000、Indirect Cost: ¥480,000)
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| 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 / 光イオン化断面積 / 非同次シュレディンガー方程式 / 複素Slater型軌道 / 複素Gauss型軌道 / even-tempered 基底関数 / 分子間相互作用 / 軌道指数最適化 / 水素結合ネットワーク / 解析的微分 / Dirichlet型境界条件 / Laplace方程式 |
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| 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.
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Report
(5 results)
Research Products
(61 results)
