# Quantum control of molecular vibrational and rotational excitations in a homonuclear diatomic molecule: a full three-dimensional treatment with polarization forces.
> 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


## Abstract

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.

### Mechanism

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.

## Bibliographic

- **Authors**: Ren Q, Balint-Kurti GG, Manby FR, Artamonov M, Ho TS, Rabitz H
- **Journal**: J Chem Phys
- **Year**: 2006 (2006-01-07)
- **PMID**: [16409028](https://pubmed.ncbi.nlm.nih.gov/16409028/)
- **DOI**: [10.1063/1.2141616](https://doi.org/10.1063/1.2141616)
- **Study type**: other
- **Delivery route**: not specified
- **Effect reported**: not assessed

## Delivery context

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).

## Safety notes

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:
- [Inhalation concentration and LFL / UFL](https://h2-papers.org/en/safety-notes/inhalation-concentration)
- [Consumer Affairs Agency accident cases](https://h2-papers.org/en/safety-notes/accident-cases)

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> **Cite as**: H2 Papers — PMID 16409028. https://h2-papers.org/en/papers/16409028
> **Source**: PubMed PMID [16409028](https://pubmed.ncbi.nlm.nih.gov/16409028/)