Hui-ji LI, Hai-jie SUN, Na LIU, Zhi-kun PENG, Yong-yu LI, Dan YAN. Theoretical Study on the Structures and IR Spectra of Hydration of Arsenates and Iron Arsenates[J]. Spectroscopy and Spectral Analysis, 2021, 41(7): 2071
- Spectroscopy and Spectral Analysis
- Vol. 41, Issue 7, 2071 (2021)
![RDG vs sign[λ2(r)ρ(r)] scatter diagrams (up) and color-filled RDG isosurface maps (down) of [HmAsO4(H2O)12]m-3(m=0~2) hydration clusters](/richHtml/gpxygpfx/2021/41/7/2071/img_1.png)
Fig. 1. RDG v s sign[λ 2(r )ρ (r )] scatter diagrams (up) and color-filled RDG isosurface maps (down) of [Hm AsO4(H2O)12]m -3(m =0~2) hydration clusters
![Theoretical infrared spectra for hydration layers of [HmAsO4(H2O)12]m-3(m=0~2) species](/richHtml/gpxygpfx/2021/41/7/2071/img_2.png)
Fig. 2. Theoretical infrared spectra for hydration layers of [Hm AsO4(H2O)12]m -3(m =0~2) species
![The Hirshfeld charges for Fe and HmAsO4 of [HmAsO4(H2O)12]m-3 and [FeHmAsO4(H2O)30]m+(m=0~2)](/Images/icon/loading.gif){kind=icon}
Fig. 3. The Hirshfeld charges for Fe and Hm AsO4 of [Hm AsO4(H2O)12]m -3 and [FeHm AsO4(H2O)30]m +(m =0~2)
Fig. 4. RDG vs sign[λ2(r)ρ(r)] scatter diagrams (up ) and color-filled RDG isosurface maps (down ) of [FeH mAsO 4(H 2O )30]m+ (m= 0~ 2) hydration clusters
Fig. 5. Theoretical infrared spectra for hydration layers of [FeHm AsO4]m +(m =0~2) species
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Table 1. Hydration energies and Hydrated thermodynamic parameters of [Hm AsO4]m -3(m =0~2)
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Table 2. Hydration energies and hydrated thermodynamic parameters of [FeHm AsO4]m +(m =0~2)
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