Theoretical Study on Direction of Vibrational Transition Dipole Moment of XH Stretching Vibration in HXD

Kaito Takahashi

doi:10.1063/1674-0068/cjcp1910191

Volume 33 Issue 1

Feb. 2020

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Kaito Takahashi. Theoretical Study on Direction of Vibrational Transition Dipole Moment of XH Stretching Vibration in HXD[J]. Chinese Journal of Chemical Physics , 2020, 33(1): 13-22. doi: 10.1063/1674-0068/cjcp1910191

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Kaito Takahashi. Theoretical Study on Direction of Vibrational Transition Dipole Moment of XH Stretching Vibration in HXD[J]. Chinese Journal of Chemical Physics , 2020, 33(1): 13-22. doi: 10.1063/1674-0068/cjcp1910191

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Theoretical Study on Direction of Vibrational Transition Dipole Moment of XH Stretching Vibration in HXD

doi: 10.1063/1674-0068/cjcp1910191

Kaito Takahashi^,

Institute of Atomic and Molecular Sciences, Academia Sinica, Taipei 10617

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Corresponding author: Kaito Takahashi, E-mail: kt@gate.sinica.edu.tw
Received Date: 2019-10-11
Accepted Date: 2019-12-10
Publish Date: 2020-02-27

Abstract

Abstract

Experimental vibrational spectra of heavy light XH stretching vibrations of simple molecules have been analyzed using the local mode model. In addition, the bond dipole approach, which assumes that the transition dipole moment (TDM) of the XH stretching mode is aligned along the XH bond, has helped analyze experimental spectra. We performed theoretical calculations of the XH stretching vibrations of HOD, HND$^-$, HCD, HSD, HPD$^-$, and HSiD using local mode model and multi-dimensional normal modes. We found that consistent with previous notions, a localized 1D picture to treat the XH stretching vibration is valid even for analyzing the TDM tilt angle. In addition, while the TDM of the OH stretching fundamental transition tilted away from the OH bond in the direction away from the OD bond, that for the XH stretching fundamental of HSD, HND$^-$, HPD$^-$, HCD, and HSiD tilted away from the OH bond but toward the OD bond. This shows that bond dipole approximation may not be a good approximation for the present systems and that the heavy atom X can affect the transition dipole moment direction. The variation of the dipole moment was analyzed using the atoms-in-molecule method.
- Heavy light stretching vibration,
- Transition dipole moment,
- Vibrational mode coupling,
- Quantum chemistry

^†Part of the special topic on "The 3rd Asian Workshop on Molecular Spectroscopy"

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References(42)

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