Accurate Quantum Dynamics of the Simplest Isomerization System Involving Double-H Transfer

Jia Luo; Jianwei Cao; Hao Liu; Wensheng Bian

doi:10.1063/1674-0068/cjcp2112268

Volume 35 Issue 1

Feb. 2022

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Article Navigation > Chinese Journal of Chemical Physics > 2022 > 35(1): 185-192

Jia Luo, Jianwei Cao, Hao Liu, Wensheng Bian. Accurate Quantum Dynamics of the Simplest Isomerization System Involving Double-H Transfer[J]. Chinese Journal of Chemical Physics , 2022, 35(1): 185-192. doi: 10.1063/1674-0068/cjcp2112268

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Jia Luo, Jianwei Cao, Hao Liu, Wensheng Bian. Accurate Quantum Dynamics of the Simplest Isomerization System Involving Double-H Transfer[J]. Chinese Journal of Chemical Physics , 2022, 35(1): 185-192. doi: 10.1063/1674-0068/cjcp2112268

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Accurate Quantum Dynamics of the Simplest Isomerization System Involving Double-H Transfer

doi: 10.1063/1674-0068/cjcp2112268

Jia Luo^{a, b, ‡},
Jianwei Cao^{a, ‡},
Hao Liu^{a, b},
Wensheng Bian^{a, b
,
,}

a.
Beijing National Laboratory for Molecular Sciences, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China
b.
School of Chemical Sciences, University of Chinese Academy of Sciences, Beijing 100049, China

More Information

Corresponding author: Wensheng Bian, E-mail: bian@iccas.ac.cn
Received Date: 2021-12-04
Accepted Date: 2021-12-25
Publish Date: 2022-02-27

Abstract

Abstract

We perform accurate quantum dynamics calculations on the isomerization of vinylidene-acetylene. Large-scale parallel computations are accomplished by an efficient theoretical scheme developed by our group, in which the basis functions are customized for the double-H transfer process. The $ A_1' $ and $ B_2'' $ vinylidene and delocalization states are obtained. The peaks recently observed in the cryo-SEVI spectra are analyzed, and very good agreement for the energy levels is achieved between theory and experiment. The discrepancies of energy levels between our calculations and recent experimental cryo-SEVI spectra are of similar magnitudes to the experimental error bars, or $ \le $30 cm$ ^{-1} $ excluding those involving the excitation of the CCH$ _2 $ scissor mode. A kind of special state, called the isomerization state, is revealed and reported, which is characterized by large probability densities in both vinylidene and acetylene regions. In addition, several states dominated by vinylidene character are reported for the first time. The present work would contribute to the understanding of the double-H transfer.
- Quantum dynamics,
- Double-H transfer,
- Isomerization,
- Vinylidene-acetylene

^†Part of Special Issue "In Memory of Prof. Nanquan Lou on the occasion of his 100th anniversary".
^‡These authors contributed equally to this work.

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References(51)

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