Supporting Information To. Microhydration of caesium compounds: Journal of Molecular Modeling
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1 Supporting Information To Microhydration of caesium compounds: Cs, CsOH, CsI and Cs 2 I 2 complexes with one to three H 2 O molecules of nuclear safety interest Journal of Molecular Modeling Mária Sudolská 1, Laurent Cantrel, Ivan Černušák 1 Department of Physical and Theoretical Chemistry, Faculty of Natural Sciences, Comenius University, Mlynská dolina, Bratislava, Slovakia m.sudolska@gmail.com Table S1 Geometry parameters of H 2 O molecule optimized at MP2, MP4(SDQ), DFT and DFT-D3 (using augcc-pvtz basis set) and comparison with experimental data (bond lengths in Å, bond angles in deg.) Table S2 Geometry parameters of CsOH molecule optimized at MP2, MP4(SDQ), DFT and DFT-D3 (using aug-cc-pvtz basis set for O and H atoms, and ECP46MDF basis set on Cs atom) and comparison with experimental data (bond lengths in Å, bond angles in deg.) Table S3 Geometry parameters of CsI molecule optimized at MP2, MP4(SDQ), DFT and DFT-D3 (using augcc-pvtz-pp on I and ECP46MDF basis set on Cs atom) and comparison with experimental data (bond lengths in Å, bond angles in deg.) Table S4 Geometry parameters of Cs 2 I 2 molecule optimized at MP2, MP4(SDQ), DFT and DFT-D3 (using augcc-pvtz-pp on I and ECP46MDF basis set on Cs atom) and comparison with experimental data (bond lengths in Å, bond angles in deg.) Table S5 XYZ coordinates of atoms in Cs(H 2 O) n (n=1-3) complexes optimized at MP2/aug-cc-pVTZ-PP level of theory (in Å) Table S6 XYZ coordinates of atoms in CsOH(H 2 O) n (n=1-3) complexes optimized at MP2/aug-cc-pVTZ-PP level of theory (in Å) Table S7 XYZ coordinates of atoms in CsI(H 2 O) n (n=1-3) complexes optimized at MP2/aug-cc-pVTZ-PP level of theory (in Å)
2 Table S8 XYZ coordinates of atoms in Cs 2 I 2 (H 2 O) n (n=1-3) complexes optimized at MP2/aug-cc-pVTZ-PP level of theory (in Å). Relative MP2/aug-cc-pVTZ-PP energies of the local minima with respect to the global minimum energy (including zero point vibrational energy, scaling factor 0.959, in kj/mol) for complexes with n=2 and 3 in brackets Table S9 MP2/aug-cc-pVTZ-PP entropies of the most stable complexes of Cs, CsOH, CsI and Cs 2 I 2 at 298K, 500K and 700K (in J K -1 mol -1 )
3 Table S1 Geometry parameters of H 2 O molecule optimized at MP2, MP4(SDQ), DFT and DFT-D3 (using augcc-pvtz basis set) and comparison with experimental data (bond lengths in Å, bond angles in deg.) r(oh) α(hoh) Δr(OH) Δα(HOH) MP MP4(SDQ) PBE PBE PBE-D PBE0-D B97D exp ref. [1]
4 Table S2 Geometry parameters of CsOH molecule optimized at MP2, MP4(SDQ), DFT and DFT-D3 (using aug-cc-pvtz basis set for O and H atoms, and ECP46MDF basis set on Cs atom) and comparison with experimental data (bond lengths in Å, bond angles in deg.) r(cso) r(oh) α(csoh) Δr(CsO)* Δr(OH)* MP MP4(SDQ) PBE PBE PBE-D PBE0-D B97D exp ± ± ref. [2] ref. [3] ref. [4] *with respect to ref. [4]
5 Table S3 Geometry parameters of CsI molecule optimized at MP2, MP4(SDQ), DFT and DFT-D3 (using augcc-pvtz-pp on I and ECP46MDF basis set on Cs atom) and comparison with experimental data (bond lengths in Å, bond angles in deg.) r(csi) Δr(CsI)* MP MP4(SDQ) PBE PBE PBE-D PBE0-D B97D exp ref. [5] ref. [6] *with respect to ref. [6]
6 Table S4 Geometry parameters of Cs 2 I 2 molecule optimized at MP2, MP4(SDQ), DFT and DFT-D3 (using augcc-pvtz-pp on I and ECP46MDF basis set on Cs atom) and comparison with experimental data (bond lengths in Å, bond angles in deg.) Cs 2 I 2 r(csi) α(csics) α(icsi) Δr(CsI) Δα(CsICs) MP MP4(SDQ) PBE PBE PBE-D PBE0-D B97D exp ref. [3]
7 Table S5 XYZ coordinates of atoms in Cs(H 2 O) n (n=1-3) complexes optimized at MP2/aug-cc-pVTZ-PP level of theory (in Å) A1 Cs O H H A2-1 Cs A2-2 Cs O O O O H H H H H H H H A2-3 Cs O O H H H H A3-1 Cs A3-2 Cs O O O O O O H H H H H H H H H H H H
8 Table S5 (cont.) A3-3 Cs A3-4 Cs O O O O O O H H H H H H H H H H H H A3-5 Cs O O O H H H H H H
9 Table S6 XYZ coordinates of atoms in CsOH(H 2 O) n (n=1-3) complexes optimized at MP2/aug-cc-pVTZ-PP level of theory (in Å) B1 Cs B2 Cs O O O O H O H H H H H H H B3-1 Cs B3-2 Cs O O O O O O O O H H H H H H H H H H H H H H B3-3 Cs O O O O H H H H H H H
10 Table S7 XYZ coordinates of atoms in CsI(H 2 O) n (n=1-3) complexes optimized at MP2/aug-cc-pVTZ-PP level of theory (in Å) C1 Cs I O H H C2-1 Cs C2-2 Cs I I O O O O H H H H H H H H C3-1 Cs C3-2 Cs I I O O O O O O H H H H H H H H H H H H C3-3 Cs C3-4 Cs I I O O O O O O H H H H H H H H H H H H
11 Table S7 (cont.) C3-5 Cs I O O O H H H H H H
12 Table S8 XYZ coordinates of atoms in Cs 2 I 2 (H 2 O) n (n=1-3) complexes optimized at MP2/aug-cc-pVTZ-PP level of theory (in Å). Relative MP2/aug-cc-pVTZ-PP energies of the local minima with respect to the global minimum energy (including zero point vibrational energy, scaling factor 0.959, in kj/mol) for complexes with n=2 and 3 in brackets D1-1 Cs D1-2 Cs Cs Cs I I I I O O H H H H D1-3 Cs D1-4 Cs Cs Cs I I I I O O H H H H D2-1 Cs D2-2 Cs (0.0) Cs (0.3) Cs I I I I O O O O H H H H H H H H D2-3 Cs D2-4 Cs (3.0) Cs (3.4) Cs I I I I O O O O H H H H H H H H
13 Table S8 (cont.) D2-5 Cs D2-6 Cs (3.5) Cs (4.5) Cs I I I I O O O O H H H H H H H H D2-7 Cs D2-8 Cs (6.1) Cs (6.2) Cs I I I I O O O O H H H H H H H H D2-9 Cs D2-10 Cs (6.4) Cs (6.5) Cs I I I I O O O O H H H H H H H H D2-11 Cs D2-12 Cs (6.6) Cs (6.6) Cs I I I I O O O O H H H H H H H H
14 Table S8 (cont.) D2-13 Cs D2-14 Cs (9.2) Cs (9.4) Cs I I I I O O O O H H H H H H H H D2-15 Cs D2-16 Cs (9.8) Cs (10.5) Cs I I I I O O O O H H H H H H H H D2-17 Cs D2-18 Cs (10.8) Cs (11.6) Cs I I I I O O O O H H H H H H H H D3-1 Cs D3-2 Cs (0.0) Cs (1.1) Cs I I I I O O O O O O H H H H H H H H H H H H
15 Table S8 (cont.) D3-3 Cs D3-4 Cs (1.9) Cs (2.7) Cs I I I I O O O O O O H H H H H H H H H H H H D3-5 Cs D3-6 Cs (3.3) Cs (3.8) Cs I I I I O O O O O O H H H H H H H H H H H H D3-7 Cs D3-8 Cs (4.0) Cs (4.3) Cs I I I I O O O O O O H H H H H H H H H H H H
16 Table S8 (cont.) D3-9 Cs D3-10 Cs (4.4) Cs (6.3) Cs I I I I O O O O O O H H H H H H H H H H H H D3-11 Cs D3-12 Cs (6.8) Cs (7.2) Cs I I I I O O O O O O H H H H H H H H H H H H D3-13 Cs D3-14 Cs (7.3) Cs (9.9) Cs I I I I O O O O O O H H H H H H H H H H H H
17 Table S8 (cont.) D3-15 Cs (14.4) Cs I I O O O H H H H H H
18 Table S9 MP2/aug-cc-pVTZ-PP entropies of the most stable complexes of Cs, CsOH, CsI and Cs 2 I 2 at 298K, 500K and 700K (in J K -1 mol -1 ) Complex ΔS 298 K 500 K 700 K Cs(H 2 O) Cs(H 2 O) Cs(H 2 O) CsOH(H 2 O) CsOH(H 2 O) CsOH(H 2 O) CsI(H 2 O) CsI(H 2 O) CsI(H 2 O) Cs 2 I 2 (H 2 O) Cs 2 I 2 (H 2 O) Cs 2 I 2 (H 2 O)
19 References to Supporting Information 1. Hoy AR, Bunker PR (1979) A precise solution of the rotation bending Schrödinger equation for a triatomic molecule with application to the water molecule. J Mol Spectrosc 74 (1): Lide DR, Jr., Matsumura C (1969) Structure of the Alkali Hydroxides. IV. Interpretation of Vibration- Rotation Interactions in CsOH and RbOH and Refinement of Structures. J Chem Phys 50 (7): Cordfunke EHP, Konings RJM (1990) Thermochemical Data for Reactor Materials and Fission Products. Elsevier, Amsterdam 4. Gurvich LV, Bergman GA, Gorokhov LN, Iorish VS, Leonidov VY, Yungman VS (1997) Thermodynamic properties of alkali metal hydroxides. 2. Potassium, rubidium, and cesium hydroxides. J Phys Chem Ref Data 26 (4): Hartley JG, Fink M (1988) An electron diffraction study of alkali iodide vapors. J Chem Phys 89 (10): Linstrom PJ, Mallard WG (2005) NIST Chemistry Webbook, Standard Reference Database Number 69. National Institute of Standards and Technology, Gaithersburg, MD.
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