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Jian Liu. Path Integral Liouville Dynamics Simulations of Vibrational Spectra of Formaldehyde and Hydrogen Peroxide[J]. Chinese Journal of Chemical Physics .
Citation: Jian Liu. Path Integral Liouville Dynamics Simulations of Vibrational Spectra of Formaldehyde and Hydrogen Peroxide[J]. Chinese Journal of Chemical Physics .

Path Integral Liouville Dynamics Simulations of Vibrational Spectra of Formaldehyde and Hydrogen Peroxide

  • Accepted Date: 2020-07-02
  • Available Online: 2020-07-14
  • Formaldehyde and hydrogen peroxide are two important realistic molecules in atmospheric chemistry. We implement path integral Liouville dynamics (PILD) to calculate the dipole-derivative autocorrelation function for obtaining the infrared (IR) spectrum. In comparison to exact vibrational frequencies, PILD faithfully capture most nuclear quantum effects in vibrational dynamics as temperature changes and as the isotopic substitution occurs.

     

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    通讯作者: 陈斌, bchen63@163.com
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      沈阳化工大学材料科学与工程学院 沈阳 110142

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