Theoretical Study on Terahertz Oscillation of Protons in Zundel Cations

Kaicheng Wang,Hui Ning,Lianghao Guo,Jialu Ma,Shaomeng Wang,Yubin Gong

2021 46TH INTERNATIONAL CONFERENCE ON INFRARED, MILLIMETER AND TERAHERTZ WAVES (IRMMW-THZ)（2021）

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摘要

The Zundel cation configuration (H5O2)(+) is the basic unit to understand the physical and chemical properties of water. Through the calculation of the density functional theory (DFT) and the finite difference time domain (FDTD) algorithm of the Schrodinger equation, we investigate the terahertz oscillation behavior of proton wavefunction in Zundel cation. For the preliminary static symmetric double-minimum potential model, the frequency of periodically proton tunneling covers the terahertz range and varies with the transfer coordinates.

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关键词

terahertz range,Zundel cation configuration,density functional theory,finite difference time domain algorithm,Schrödinger equation,terahertz oscillation behavior,proton wavefunction,double-minimum potential model,periodically proton tunneling,physical and chemical properties

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