Atomic momentum distributions in polyatomic molecules in rotational-vibrational eigenstates
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arXiv
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| Main Authors: | , , |
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| Format: | Preprint |
| Published: |
2024
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| _version_ | 1866909219269115904 |
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| author | Sakaguchi, Sota Ohshima, Yasuhiro Yamazaki, Masakazu |
| author_facet | Sakaguchi, Sota Ohshima, Yasuhiro Yamazaki, Masakazu |
| contents | We report a quantum mechanical method for calculating the momentum distributions of constituent atoms of polyatomic molecules in rotational-vibrational eigenstates. Application of the present theory to triatomic molecules in the rovibrational ground state revealed that oscillatory changes appear on the proton momentum distribution in the nonlinear $\mathrm{H_2O}$ molecule, whilst no such modulation is present in the case of an oxygen atom in the linear $\mathrm{CO_2}$ molecule. The atomic momentum distributions were analyzed in detail by means of a rigid rotor model, and it was found that the oscillation originates from quantum-mechanical delocalization of the target atom with respect to the other atoms. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2406_04832 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Atomic momentum distributions in polyatomic molecules in rotational-vibrational eigenstates Sakaguchi, Sota Ohshima, Yasuhiro Yamazaki, Masakazu Chemical Physics We report a quantum mechanical method for calculating the momentum distributions of constituent atoms of polyatomic molecules in rotational-vibrational eigenstates. Application of the present theory to triatomic molecules in the rovibrational ground state revealed that oscillatory changes appear on the proton momentum distribution in the nonlinear $\mathrm{H_2O}$ molecule, whilst no such modulation is present in the case of an oxygen atom in the linear $\mathrm{CO_2}$ molecule. The atomic momentum distributions were analyzed in detail by means of a rigid rotor model, and it was found that the oscillation originates from quantum-mechanical delocalization of the target atom with respect to the other atoms. |
| title | Atomic momentum distributions in polyatomic molecules in rotational-vibrational eigenstates |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2406.04832 |