Path Integral Liouville Dynamics Simulations of Vibrational Spectra of Formaldehyde and Hydrogen Peroxide<sup>†</sup>

Zhi-jun Zhang; Zi-fei Chen; Jian Liu

doi:10.1063/1674-0068/cjcp2006099

Chinese Journal of Chemical Physics, Volume. 33, Issue 5, 613(2020)

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

Zhi-jun Zhang, Zi-fei Chen, and Jian Liu^*

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Fig. 1. The IR spectra for HCHO at both 300 K and 100 K. Purple dotted lines represent exact frequencies.

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Fig. 2. The IR spectra for isotope molecules of HCHO for 300 K. Purple dotted lines represent exact frequencies.

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Fig. 3. The IR spectra for H₂O₂ at both 300 K and 100 K. Purple dotted lines represent exact frequencies.

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Fig. 4. The IR spectra for isotope molecules of H₂O₂ for 300 K. Purple dotted lines represent exact frequencies.

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Table 1. Peak positions of the HCHO molecule at different temperatures. PES and exact results from Ref.[37] (unit: cm⁻¹).
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Table 1. Peak positions of the HCHO molecule at different temperatures. PES and exact results from Ref.[37] (unit: cm⁻¹).

Table 2. Peak positions of isotope molecules of the HCHO molecule at 300 K. PES and exact results from Ref.[37] (unit: cm⁻¹).
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Table 2. Peak positions of isotope molecules of the HCHO molecule at 300 K. PES and exact results from Ref.[37] (unit: cm⁻¹).

Table 3. Corresponding peak position red-shifts of the isotope molecules to the HCHO molecule at 300 K. Calculated based on Table Ⅰ and Table Ⅱ (unit: cm⁻¹):
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Table 3. Corresponding peak position red-shifts of the isotope molecules to the HCHO molecule at 300 K. Calculated based on Table Ⅰ and Table Ⅱ (unit: cm⁻¹):

Table 4. Peak positions of the H₂O₂ molecule at different temperatures. PES and exact results from Refs.[38, 45] (unit: cm⁻¹). Tunneling splitting values for the PES are available in Ref.[45]. NMA captures no tunneling splitting effects. Experimental results are listed for comparison.
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Table 4. Peak positions of the H₂O₂ molecule at different temperatures. PES and exact results from Refs.[38, 45] (unit: cm⁻¹). Tunneling splitting values for the PES are available in Ref.[45]. NMA captures no tunneling splitting effects. Experimental results are listed for comparison.

Table 5. Peak positions of isotope molecules of the H₂O₂ molecule at 300 K. PES and exact results from Refs.[38, 45] (unit: cm⁻¹). The tunneling splitting value is available only for the first fundamental of H₂¹⁸O₂, HDO₂, or D₂O₂ in Ref.[45]. NMA captures no tunneling splitting effects.
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Table 5. Peak positions of isotope molecules of the H₂O₂ molecule at 300 K. PES and exact results from Refs.[38, 45] (unit: cm⁻¹). The tunneling splitting value is available only for the first fundamental of H₂¹⁸O₂, HDO₂, or D₂O₂ in Ref.[45]. NMA captures no tunneling splitting effects.

Table 6. Corresponding peak position red-shifts of the D₂O₂ molecule from the H₂O₂ molecule at 300 K. Calculated based on Table Ⅳ and Table Ⅴ (unit: cm⁻¹). Except for the first fundamental corresponding to the torsion mode, the exact red-shift value is obtained by using the average of the two tunneling splitting peak positions of the fundamental of the H₂O₂ molecule as the reference.
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Table 6. Corresponding peak position red-shifts of the D₂O₂ molecule from the H₂O₂ molecule at 300 K. Calculated based on Table Ⅳ and Table Ⅴ (unit: cm⁻¹). Except for the first fundamental corresponding to the torsion mode, the exact red-shift value is obtained by using the average of the two tunneling splitting peak positions of the fundamental of the H₂O₂ molecule as the reference.

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Zhi-jun Zhang, Zi-fei Chen, Jian Liu. Path Integral Liouville Dynamics Simulations of Vibrational Spectra of Formaldehyde and Hydrogen Peroxide^†[J]. Chinese Journal of Chemical Physics, 2020, 33(5): 613

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Paper Information

Received: Jun. 16, 2020

Accepted: Jul. 13, 2020

Published Online: Apr. 21, 2021

The Author Email: Liu Jian (jianliupku@pku.edu.cn)

DOI:10.1063/1674-0068/cjcp2006099

Topics

Nuclear physics

Particles and fields

Particle and nuclear astrophysics and cosmology

Table 1. Peak positions of the HCHO molecule at different temperatures. PES and exact results from Ref.[37] (unit: cm−1).

Table 1. Peak positions of the HCHO molecule at different temperatures. PES and exact results from Ref.[37] (unit: cm−1).

Table 2. Peak positions of isotope molecules of the HCHO molecule at 300 K. PES and exact results from Ref.[37] (unit: cm−1).

Table 2. Peak positions of isotope molecules of the HCHO molecule at 300 K. PES and exact results from Ref.[37] (unit: cm−1).

Table 3. Corresponding peak position red-shifts of the isotope molecules to the HCHO molecule at 300 K. Calculated based on Table Ⅰ and Table Ⅱ (unit: cm−1):

Table 3. Corresponding peak position red-shifts of the isotope molecules to the HCHO molecule at 300 K. Calculated based on Table Ⅰ and Table Ⅱ (unit: cm−1):

Table 4. Peak positions of the H2O2 molecule at different temperatures. PES and exact results from Refs.[38, 45] (unit: cm−1). Tunneling splitting values for the PES are available in Ref.[45]. NMA captures no tunneling splitting effects. Experimental results are listed for comparison.

Table 4. Peak positions of the H2O2 molecule at different temperatures. PES and exact results from Refs.[38, 45] (unit: cm−1). Tunneling splitting values for the PES are available in Ref.[45]. NMA captures no tunneling splitting effects. Experimental results are listed for comparison.

Table 5. Peak positions of isotope molecules of the H2O2 molecule at 300 K. PES and exact results from Refs.[38, 45] (unit: cm−1). The tunneling splitting value is available only for the first fundamental of H218O2, HDO2, or D2O2 in Ref.[45]. NMA captures no tunneling splitting effects.

Table 5. Peak positions of isotope molecules of the H2O2 molecule at 300 K. PES and exact results from Refs.[38, 45] (unit: cm−1). The tunneling splitting value is available only for the first fundamental of H218O2, HDO2, or D2O2 in Ref.[45]. NMA captures no tunneling splitting effects.

Table 1. Peak positions of the HCHO molecule at different temperatures. PES and exact results from Ref.[37] (unit: cm⁻¹).

Table 1. Peak positions of the HCHO molecule at different temperatures. PES and exact results from Ref.[37] (unit: cm⁻¹).

Table 2. Peak positions of isotope molecules of the HCHO molecule at 300 K. PES and exact results from Ref.[37] (unit: cm⁻¹).

Table 2. Peak positions of isotope molecules of the HCHO molecule at 300 K. PES and exact results from Ref.[37] (unit: cm⁻¹).

Table 3. Corresponding peak position red-shifts of the isotope molecules to the HCHO molecule at 300 K. Calculated based on Table Ⅰ and Table Ⅱ (unit: cm⁻¹):

Table 3. Corresponding peak position red-shifts of the isotope molecules to the HCHO molecule at 300 K. Calculated based on Table Ⅰ and Table Ⅱ (unit: cm⁻¹):

Table 4. Peak positions of the H₂O₂ molecule at different temperatures. PES and exact results from Refs.[38, 45] (unit: cm⁻¹). Tunneling splitting values for the PES are available in Ref.[45]. NMA captures no tunneling splitting effects. Experimental results are listed for comparison.

Table 4. Peak positions of the H₂O₂ molecule at different temperatures. PES and exact results from Refs.[38, 45] (unit: cm⁻¹). Tunneling splitting values for the PES are available in Ref.[45]. NMA captures no tunneling splitting effects. Experimental results are listed for comparison.