Reference data for furan-water complex

Name: Reference data for furan-water complex
Keywords: Quantum tunneling; Inverse isotope effect; Microwave spectroscopy

Chen, Xinlei ; Qi, Ziye ; Li, Weixing ; Hong, Jingling ; Fan, Wenbin ; Ye, Ziyan ; Evangelisti, Luca ; Wang, Guanjun ; Zeng, Xiaoqing ; Fang, Wei ; Zhang, Donghui ; Zhou, Mingfei (2024) Reference data for furan-water complex. University of Bologna. DOI 10.6092/unibo/amsacta/7992. [Dataset]

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Abstract

The dataset contains experimental fits and numerical simulations data of furan-water complex. In particular, data from experimental fits, obtained using SPFIT/SPCAT from the rotational spectra of the various isotopologues of the molecular complex, are included. Additionally, ab initio instanton theory calculations are reported to numerically reproduce the experimental results. The furan-water complex exhibits a rotational spectrum with an intriguing and counterintuitive tunneling phenomenon. The level spacing varies with isotopic substitution, showing an inverse H/D isotope effects.

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Autore	ORCID	Affiliazione
Chen, Xinlei	0009-0005-5170-3392	Fudan University
Qi, Ziye		Fudan University
Li, Weixing	0000-0003-0169-0990	Fudan University
Hong, Jingling		Fudan University
Fan, Wenbin		Fudan University
Ye, Ziyan		Fudan University
Evangelisti, Luca	0000-0001-9119-1057	University of Bologna
Wang, Guanjun	0000-0002-3265-7192	Fudan University
Zeng, Xiaoqing	0000-0003-4611-2094	Fudan University
Fang, Wei	0000-0001-9584-8466	Fudan University
Zhang, Donghui		Fudan University
Zhou, Mingfei	0000-0002-1915-6203	Fudan University