ガウス基底関数を用いた原子・分子の高次高調波発生スペクトルにおけるパラメータフリーイオン化モデルの比較解析
This study addresses computational approaches to high-harmonic generation (HHG) spectra within the framework of Gaussian basis sets combined with correlated wave function methods. A central challenge in such calculations is the incomplete basis set representation, which can introduce artificial reflections and misrepresent ionization dynamics. The work compares the ab initio lifetime model (AbILM) against several heuristic lifetime models (HLMs) to evaluate how each handles basis set incompleteness. Test systems include hydrogen and helium atoms and the hydrogen molecule, examined using time-dependent configuration interaction singles (TD-CIS) and doubles (TD-CISD), as well as the nitrogen molecule analyzed at the TD-CIS level. The comparative results reveal how different lifetime correction strategies affect the accuracy and reliability of predicted HHG spectra, and identify potential systematic biases inherent to each approach.
The delivery route is not clearly identifiable from this paper. For hydrogen intake, inhalation is the most efficient route; inhalation, however, carries explosion risk (empirical LFL of 10%; high-concentration devices are not recommended).
See also:
https://h2-papers.org/en/papers/40657712