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KAKEN_24550032seika.pdf
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Download
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複素座標法と解析的微分法で最適化した光イオン化断面積の理論的研究
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フクソ ザヒョウホウ ト カイセキテキ ビブンホウ デ サイテキカシタ ヒカリ イオンカ ダンメンセキ ノ リロンテキ ケンキュウ
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Fukuso zahyoho to kaisekiteki bibunho de saitekikashita hikari ionka danmenseki no rironteki kenkyu
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Theoretical study of photoionization cross sections optimized by the analytical derivative method within the complex coordinate approach.
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藪下, 聡
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ヤブシタ, サトシ
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Yabushita, Satoshi
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慶應義塾大学・理工学部・教授
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Research team head
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科研費研究者番号 : 50210315
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岩田, 末廣
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イワタ, スエヒロ
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Iwata, Suehiro
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慶應義塾大学・理工学部・訪問教授
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Research team member
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科研費研究者番号 : 20087505
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2016
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科学研究費補助金研究成果報告書
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2015
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| Abstract |
原子や分子の光イオン化過程を理解するには, 通常の電子束縛状態だけでなく連続状態も定量的に記述する必要がある。この目的のために, 解析的微分法で最適化した複素数軌道指数を持つスレーター型(cSTO)基底関数を数個用いることでクーロン関数を表現する計算手法を開発し, 同時に最適化された軌道指数が, 複素平面上で円弧上に分布するという面白い特徴を分析した。
分子への応用を目的に, cSTO基底関数をN項のガウス型基底関数で展開する方法(cSTO-NG基底関数)を開発し, He原子の自動イオン化過程や水素分子の2電子励起状態自動イオン化状態の複素エネルギーの計算に応用し高精度な結果を得た。
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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研究種目 : 基盤研究(C)(一般)
研究期間 : 2012～2015
課題番号 : 24550032
研究分野 : 理論化学
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