ホモ核二原子分子における分子振動・回転励起の量子制御：偏光力を用いた完全三次元解析
This study extends optimal control of hydrogen molecule vibrational excitation into a full three-dimensional framework incorporating polarization forces. Molecular polarizability at first and higher orders was computed via explicit ab initio electronic energy calculations under an applied electric field. Using optimal control theory, infrared laser pulses were designed to selectively drive the molecule into targeted vibrational-rotational quantum states. Electric field amplitudes were constrained to prevent significant ionization, and a novel frequency-sifting approach was applied to reduce spectral complexity of the resulting pulses. Processes involving rotational excitation were found to produce more intricate frequency spectra compared to those limited to purely vibrational transitions.
Ab initio-derived molecular polarizability values are incorporated into optimal control theory to design infrared laser pulses that selectively populate specific vibrational-rotational quantum states of the hydrogen molecule without inducing ionization.
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/16409028