Intermolecular charge fluxes and terahertz spectral features of liquid methanol

Torii, Hajime

doi:10.1016/j.molliq.2023.123111

Cited by 3 publications

(1 citation statement)

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“…It is suggested from the analyses described above that the force constant of the bending mode is related to n y / r H···O 2 (or its sum over H a and H b , denoted as η) and is affected also by the intermolecular CT through hydrogen bonds. In previous studies, it has been shown that, in the cases of the OH stretch of water , and some other vibrational modes, − the effect of a vibration-induced modulation in the extent of intermolecular CT (called intermolecular charge flux ) manifests itself in a modulation of the IR intensity and, hence, of the relevant dipole derivative. Therefore, it would be interesting to see how the intermolecular CT is related to the dipole derivative and IR intensity in the case of the bending mode of water.…”

Section: Resultsmentioning

confidence: 99%

Modeling of the Hydrogen Bond-Induced Frequency Shifts of the HOH and HOD Bending Modes of Water

Torii,

Akazawa

2024

J. Phys. Chem. A

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Section: Resultsmentioning

confidence: 99%

Modeling of the Hydrogen Bond-Induced Frequency Shifts of the HOH and HOD Bending Modes of Water

Torii,

Akazawa

2024

J. Phys. Chem. A

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Chemical bond based machine learning model for dipole moment: Application to dielectric properties of liquid methanol and ethanol

Amano,

Yamazaki,

Tsuneyuki

2024

Phys. Rev. B

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We introduce a versatile machine-learning scheme for predicting dipole moments of molecular liquids to study dielectric properties, implemented in . We attribute the center of mass of Wannier functions, called Wannier centers, to each chemical bond and create neural network models that predict the Wannier centers for each chemical bond. Application to liquid methanol and ethanol shows that our neural network models successfully predict the dipole moment of various liquid configurations in close agreement with DFT calculations. We show that the dipole moment and dielectric constant in the liquids are greatly enhanced by the polarization of Wannier centers due to local intermolecular interactions. The calculated dielectric spectra quantitatively agree with experiments over terahertz (THz) to infrared regions. Furthermore, we investigate the physical origin of THz absorption spectra of methanol, confirming the importance of translational and librational motions. Our method is applicable to other molecular liquids and can be widely used to study their dielectric properties. Published by the American Physical Society 2024

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Roles of electrostatics and intermolecular electronic motions in the structural and spectroscopic features of hydrogen- and halogen-bonded systems

Torii

2024

Pure and Applied Chemistry

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It is widely recognized that electrostatics plays a central role in the intermolecular interactions in condensed phases, as evidenced by the “electrostatics + Lennard-Jones” form of the potential functions that are commonly used in classical molecular dynamics simulations. Then, do we understand all about electrostatics in condensed phases? In this review, recent theoretical advances in relation to this topic will be discussed: (1) vibrational spectroscopic probing of the electrostatics in condensed phases, and (2) some phenomena affected by deviation from the scheme of isotropic fixed atomic partial charges, i.e., anisotropy and intermolecular transfer of electron distributions. A theoretical basis for better understanding on them and some theoretical models for practical calculations will be shown with some typical example cases of hydrogen- and halogen-bonded systems.

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Intermolecular charge fluxes and terahertz spectral features of liquid methanol

Cited by 3 publications

References 51 publications

Modeling of the Hydrogen Bond-Induced Frequency Shifts of the HOH and HOD Bending Modes of Water

Modeling of the Hydrogen Bond-Induced Frequency Shifts of the HOH and HOD Bending Modes of Water

Chemical bond based machine learning model for dipole moment: Application to dielectric properties of liquid methanol and ethanol

Roles of electrostatics and intermolecular electronic motions in the structural and spectroscopic features of hydrogen- and halogen-bonded systems

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