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Isotopic analysis based on terahertz spectrum

Acta Geochimica 2023年第5期42卷 859-869页

作者： Qijun Chen Yun Liu Research Center for Planetary Science College of Earth SciencesChengdu University of TechnologyChengdu 610059China State Key Laboratory of Ore Deposit Geochemistry Institute of GeochemistryChinese Academy of SciencesGuiyang 550081China

As a new promising detection technology in the terahertz research field,the terahertz time-domain spec-troscopy(THz-TDS)has very broad application potential in many fields because its advantage on the characteristic spectrum,wide spectrum and non-destructive analysis of interested *** this paper,the terahertz absorption spectra of gases mixed with 12 CO and 13 CO in the spec-trum range of 0.5–2.5 THz are measured by terahertz time-domain spectroscopy for the first *** isotopo-logues can be clearly distinguished based on the difference in their rotational energies and the consequent terahertz *** experimental results show that 12 CO and 13 CO have obvious characteristic absorption peaks in the spectrum range of 0.5–2.5 THz due to the difference in rotational energy,and the rotational constant B can be calculated according to the experimental values to distin-guish the two gaseous *** frequency posi-tions of the characteristic absorption peak measured by this experiment and the rotation constant B calculated accord-ing to the experimental values are compared with those previous theoretical calculations and experimental results,and they are in good *** result lays a foun-dation for developing more sophisticated terahertz instru-ments to the detection of different isotopologues.

关键词： Isotope analysis CO isotopologue Terahertz time-domain spectroscopy(THz-TDS) rotational spectrum

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Robustness of the octupole collectivity in 144Ba within the cranking covariant density functional theory in 3D lattice

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Nuclear Science and Techniques 2024年第8期35卷 124-131页

作者： Ze‑Kai Li Yuan‑Yuan Wang Mathematics and Physics Department North China Electric Power UniversityBeijing 102206China Hebei Key Laboratory of Physics and Energy Technology North China Electric Power UniversityBaoding 071000China

The octupole deformation and collectivity in octupole double-magic nucleus 144Ba are investigated using the Cranking covariant density functional theory in a three-dimensional lattice *** reduced B(E3)transition probability is implemented for the first time in semiclassical approximation based on the microscopically calculated electric octupole *** available data,including the I-ωrelation and electric transitional probabilities B(E2)and B(E3)are well ***,it is shown that the ground state of 144Ba exhibits axial octupole and quadrupole deformations that persist up to high spins(I≈24h).

关键词： Octupole collectivity Cranking covariant density functional theory rotational spectrum Electric transitional probabilities

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Theoretical Study on the rotational Spectra of Ar-D232S Complex

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Chinese Journal of Chemical Physics 2013年第6期26卷 656-660,I0003页

作者： Jin-ping Lei Yan-zi Zhou Dai-qian Xie Institute of Theoretical and Computational Chemistry Key Laboratory of Mesoscopic Chemistry Schoolof Chemistry and Chemical Engineering Nanjing University Nanjing 210093 China

We report a theoretical study on the rotational spectra of Ar-D232S. The intermolecular po- tential energy surface was transformed from our latest ab initio three-dimensional potential of Ar-H232S. The rotational energy levels and wavefunctions of the complex were calcu- lated by using the radial discrete variable representation/angular finite basis representation method and the Lanczos algorithm. The calculated rotational transition frequencies and structural parameters were found to be in good agreement with the available experimental values.

关键词： rotational spectrum Van der Waals complex Molecular structure

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rotational Pursuits on Internal Dynamics in Non-Covalent Bonded Molecular Complexes

Rotational Pursuits on Internal Dynamics in Non-Covalent Bon...

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第十六届全国化学动力学会议

作者： Yang Zheng Juan Wang Juncheng Lei Meng Li Walther Caminati Jens-Uwe Grabow Gang Feng Qian Gou Department of Chemistry Chongqing University Department of Chemistry University of Bologna Institut für Physikalische Chemie & Elektrochemie Leibniz-Universit?t Hannover

rotational spectroscopy is a uniquely precise tool for the determination of molecular structure, conformational behaviors, non-covalent interaction and internal dynamics in gas phase. The internal dynamics raised from the large amplitude motions（LAMs） is one of the interesting features in rotational spectra of non-covalent bonded molecular complexes, which are characterized with tunneling splittings of rotational transitions. The width of these splittings are contributable to the corresponding rotational states, the orientations of the internal rotors in molecules, and the barriers to LAMs. Thanks to its intrinsic high resolution, the experimental data of the barrier height to the LAMs are also benchmark for theoretical calculations. In this contribution, several rotational studies on non-covalent bonded molecular complexes will be taken as examples to showcase the capability of pulsed-jet Fourier transform microwave spectroscopy combined with theoretical calculations in describing the internal dynamics, such as the pathway and the barrier height to internal rotation of water[1] and the methyl groups,[2] or the proton transfer in hydrogen bond.[3]

关键词： Internal Dynamics Molecular Complexes rotational spectrum Barrier height Fourier transform microwave spectroscopy

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