The Atmospheric Significance of Water. Clusters and Ozone-water Complexes.
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1 The Atmospheric Significance of Water Clusters and Ozone-water Complexes. Josep M. Anglada, a,* Gerald J. Hoffman, b Lyudmila V. Slipchenko, c Marilia M.Costa, d Manuel F. Ruiz-López, d and Joseph S. Francisco. c,* a) Departament de Química Biològica i Modelització Molecular (IQAC CSIC) c/ Jordi Girona 18, E Barcelona, Spain. b) Department of Chemistry, Edinboro University of Pennsylvania. Edinboro, PA 16444, U.S.A. c) Department of Chemistry, Purdue University, West Lafayette, Indiana , U.S.A. d) Equipe de Chimie et Biochimie Théoriques, SRSMC, University of Lorraine, CNRS, BP 70239, Vandoeuvre-les-Nancy, France. (Supplementary material) Regarding the EFP method, it has been successfully applied for describing the noncovalent interactions in molecular clusters and liquids, including complexes of water with benzene and various alcohols, and was shown to provide accurate results as compared to ab initio methods The EFP method has also been a very useful tool in hybrid quantum mechanics QM/EFP investigations of molecular properties, chemical reactions and solvatochromic effects
2 Table S1: Main topological parameters (in a.u.) for all clusters investigated in this work. The bond numbers are according the figures in the manuscript. Compound Bond ρ 2 ρ ε H (H 2 O) 2 (QCISD/aug-cc-pVTZ) (H 2 O) 2 OH (H 2 O) 3 (QCISD/aug-cc-pVTZ) (H 2 O) 3 -a O1H O3H O5H Ring (H 2 O) 3 -b O1H O3H O5H Ring (H 2 O) 4 (QCISD/6-311+G(2df,2p)) (H 2 O) 4 -a O3H
3 Ring O5H O1H O7H (H 2 O) 4 -b O4H Ring O7H O1H O10H (H 2 O) 4 -c O1H Ring O5H O8H O10H O 3 H 2 O (QCISD/aug-cc-pVTZ) A1 O1H A2 O1H A3 O4O A4 O2H A5 O2O O3O Ring O 3 (H 2 O) 2 (QCISD/aug-cc-pVTZ) B1 O3H O4H O7O
4 Ring B2 O1O O2H O7H Ring B3 O1O O2H O7H Ring B4 O1O O2H O7H Ring O 3 (H 2 O) 3 (QCISD/aug-cc-pVDZ) C1 O4O Cage ring ring O7O cage O4H ring ring ring O10O O3H O10H ring O7H
5 C2 cage ring O2O O4O ring O7O O4H ring ring O10O O10H O7H ring ring C3 cage O1O O2O O2O O3O O4H ring ring ring O10H O7H ring cage C4 O3H O3H ring
6 ring O10O O4H O7H O 3 (H 2 O) 4 (QCISD/6-311G(2df,2p)) D1 ring O1O O2O O2O O3H O4H cage ring ring ring ring cage O7H O13H O10H ring D2 ring ring O2O ring O3H O4H O2O O10H cage ring O1O
7 O7H ring O13H cage ring D3 cage O2O ring O1O ring O7H ring O3O O10H ring ring O2H O3H O4H O13H ring D4 O7O ring O3H O4H ring O10H O7H ring ring O13O
8 O4H ring O10H D5 cage O2H O7H ring ring ring O4H ring O7H O1O O13H O10H D6 O7O ring O2H O7H ring O2O ring O4H O13H O13H D7 ring O2O ring O3H O7H
9 O2O O4H ring O O13H O10H ring D8 O1O O2H O4H ring O13H O7H ring O10H D9 O4O ring O2H O7H ring O10H ring O4H O13H The equilibrium constants for water clusters have been computed considering in each case the (H 2 O) n-1 + H 2 O (H 2 O) n process. Since the different cyclic structures are connected by transition states for water trimer and tetramer, we have considered a weighted sampling of the lowest conformers, namely (H2O) 3 -a, and (H2O) 3 -b, for the
10 trimer and (H2O) 4 -a, and (H2O) 4 -b for the tetramer. The weights have been taken by the cluster distribution according the unimolecular equilibrium constant between the clusters in each case. The symmetry factors employed (σ) are 4 for the dimer, 12 for (H2O) 3 -a, 4 for (H2O) 3 -b, and 8 for the two tetramer clusters (H2O) 4 -a, and (H2O) 4 -b. For the ozone-water complexes, the equilibrium constants have been calculated for the O 3 + (H 2 O) n O 3 (H 2 O) n and we have considered the sum of the different O 3 (H 2 O) n clusters playing a role. Thus, for O 3 (H 2 O) we have considered the complexes A1, A2 and A3 (with σ=4), and A4(with σ=8). For O 3 (H 2 O) 2 we have considered the four complexes (with σ=4). For O 3 (H 2 O) 3 we have considered the complexes C1, C2, and C3 (with σ=4). For O 3 (H 2 O) 4 we have considered the complexes D1, D2, and D3 (with σ=8). Table S2: Computed equilibrium constants for the formation of the (H 2 O) n, n=1,4 and O 3 (H 2 O) n, n=1,4 complexes. H 2 O + H 2 O (H 2 O) 2 Altitude (km) T (K) P (atm) Kc (cm 3 molecule -1 ) Kp (atm -1 ) E E E E E E E E E E E E E E E E E E E E E E E E E E E E E E+00 (H 2 O) 2 + H 2 O (H 2 O) 3 Altitude (km) T (K) P (atm) Kc (cm 3 molecule -1 ) Kp (atm -1 ) E E E E E E E E E E E E E E+00
11 E E E E E E E E E E E E E E E E+02 (H 2 O) 3 + H 2 O (H 2 O) 4 Altitude (km) T (K) P (atm) Kc (cm 3 molecule -1 ) Kp (atm -1 ) E E E E E E E E E E E E E E E E E E E E E E E E E E E E E E+03 O 3 + H 2 O O 3 H 2 O Altitude (km) T (K) P (atm) Kc (cm 3 molecule -1 ) Kp (atm -1 ) e e e e e e e e e e e e e e e e e e e e e e e e e e e e e e-02
12 O 3 + (H 2 O) 2 O 3 (H 2 O) 2 Altitude (km) T (K) P (atm) Kc (cm 3 molecule -1 ) Kp (atm -1 ) e e e e e e e e e e e e e e e e e e e e e e e e e e e e e e-03 O 3 + (H 2 O) 3 O 3 (H 2 O) 3 Altitude (km) T (K) P (atm) Kc (cm 3 molecule -1 ) Kp (atm -1 ) e e e e e e e e e e e e e e e e e e e e e e e e e e e e e e-03 O 3 + (H 2 O) 4 O 3 (H 2 O) 4 Altitude (km) T (K) P (atm) Kc (cm 3 molecule -1 ) Kp (atm -1 ) e e e e e e e e e e e e-05
13 e e e e e e e e e e e e e e e e e e-05 Table S3: Absolute energies (in hartree) for the stationary points of the (H 2 O) n, n=1,4 clusters. HF/ CCSD(T)/ HF/ CCSD(T)/ Compound aug-cc-pvtz aug-cc-pvtz aug-cc-pvqz aug-cc-pvqz H2O a a a a H2O b b b b (H 2 O) a a a a (H 2 O) b b b b (H 2 O) 3 -a a a a a (H 2 O) 3 -b a a a a (H 2 O) 4 -a b b b b (H 2 O) 4 -b b b b b (H 2 O) 4 -c b b b b a) Single point energy calculation computed at geometry optimized at QCISD/augcc-pVTZ b) Single point energy calculation computed at geometry optimized at QCISD/6-311+G(2df,2p) Table S4: Absolute energies (in hartree) for the stationary points of the (H 2 O) n, n=1,4 clusters. HF/ CCSD(T)/ HF/ CCSD(T)/ Compound aug-cc-pvtz aug-cc-pvtz aug-cc-pvqz aug-cc-pvqz H 2 O a a a a H 2 O b b b b (H 2 O) a a a a
14 (H 2 O) b b b b (H 2 O) 3 -a a a a a (H 2 O) 3 -b a a a a (H 2 O) 4 -a b b b b (H 2 O) 4 -b b b b b (H 2 O) 4 -c b b b b a) Single point energy calculation computed at geometry optimized at QCISD/augcc-pVTZ b) Single point energy calculation computed at geometry optimized at QCISD/6-311+G(2df,2p) TableS5: Cartesian coordinates (in Angstrom) for the (H2O)n, n=1,4 clusters. H 2 O QCISD/6-311G(2df,2p) H O H QCISD/6-311+G(2df,2p) H O H QCISD/aug-cc-pVDZ O H H
15 QCISD/aug-cc-pVTZ h2o.q.atz-ccb4.dat O H H (H 2 O) 2 QCISD/6-311G(2df,2p) H O H O H H QCISD/6-311+G(2df,2p) H O H O H H QCISD/aug-cc-pVDZ H O
16 H O H H QCISD/aug-cc-pVTZ H O H O H H (H 2 O) 3 -a QCISD/6-311G(2df,2p) O H O H O H H H H QCISD/6-311+G(2df,2p)
17 O H O H O H H H H QCISD/aug-cc-pVDZ O H O H O H H H H QCISD/aug-cc-pVTZ O H O H O
18 H H H H (H 2 O) 3 -b QCISD/aug-cc-pVDZ O H O H O H H H H QCISD/aug-cc-pVTZ O H O H O H H H H
19 (H 2 O) 4 -a QCISD/6-311G(2df,2p) O H O H O H O H H H H H QCISD/6-311+G(2df,2p) O H O H O H O H H
20 H H H (H 2 O) 4 -b QCISD/6-311G(2df,2p) O H O H O H O H H H H H QCISD/6-311+G(2df,2p) O H H O H H O
21 H H O H H (H 2 O) 4 -c QCISD/6-311G(2df,2p) O H H H O H H O H O H H QCISD/6-311+G(2df,2p) O H H H O
22 H H O H O H H Table S6: Cartessian coordinates, in Angstrom, for ozone the the complexes formed between ozone and water clusters. O 3 QCISD/aug-c-pVTZ O O O QCISD/aug-c-pVDZ O O O A1 (O 3 H 2 O) QCISD/aug-c-pVTZ O O O H O H QCISD/aug-c-pVDZ O H O O H O A2 (O 3 H 2 O) QCISD/aug-c-pVTZ O
23 O O H O H QCISD/aug-c-pVDZ O H O O H O A5-TS (O 3 H 2 O) QCISD/aug-c-pVTZ O O O O H H QCISD/aug-c-pVDZ O O O O H H A3 (O 3 H 2 O) QCISD/aug-c-pVTZ O O O O H H QCISD/aug-c-pVDZ O O O O H H A4 (O 3 H 2 O)
24 QCISD/aug-c-pVDZ O O O O H H QCISD/aug-c-pVTZ O O O O H H A6 (O 3 H 2 O) (stationary point having two imaginary frequencies) QCISD/aug-c-pVDZ O O O O H H QCISD/aug-c-pVTZ O O O O H H B1 (O 3 (H 2 O) 2 ) QCISD/aug-c-pVDZ O O O O H H O H H QCISD/aug-c-pVTZ O O O
25 O H H O H H B2 (O 3 (H 2 O) 2 ) QCISD/aug-c-pVDZ O O O O H H O H H QCISD/aug-c-pVTZ O O O O H H O H H B3 (O 3 (H 2 O) 2 ) QCISD/aug-c-pVDZ O O O O H H O H H QCISD/aug-c-pVTZ O O O O H H
26 O H H B4 (O 3 (H 2 O) 2 ) QCISD/aug-c-pVDZ O O O O H H O H H QCISD/aug-c-pVTZ O O O O H H O H H C1 (O 3 (H 2 O) 3 ) QCISD/aug-c-pVDZ o3-3h2o.st1.q.adz-f O O O O H H O H H O H H QCISD/aug-c-pVTZ O O O O H H O
27 H H O H H C2 (O 3 (H 2 O) 3 ) QCISD/aug-c-pVDZ o3-3h2o.st2.q.adz-f O O O O H H O H H O H H QCISD/aug-cc-pVTZ O O O O H H O H H O H H C4 (O 3 (H 2 O) 3 ) QCISD/aug-c-pVDZ O O O O H H O H H O H H
28 QCISD/aug-cc-pVTZ O O O O H H O H H O H H C3 (O 3 (H 2 O) 3 ) QCISD/aug-c-pVDZ O O O O H H O H H O H H QCISD/aug-cc-pVTZ O O O O H H O H H O H H D1 (O 3 (H 2 O) 4 ) QCISD/6-311G(2df,2p) O O
29 O O H H O H H O H H O H H D2 (O 3 (H 2 O) 4 ) QCISD/6-311G(2df,2p) O O O O H H O H H O H H
30 O H H D3 (O 3 (H 2 O) 4 ) QCISD/6-311G(2df,2p) O O O O H H O H H O H H O H H D4 (O 3 (H 2 O) 4 ) QCISD/6-311G(2df,2p) O O O O H
31 H O H H O H H O H H D5 (O 3 (H 2 O) 4 ) QCISD/6-311G(2df,2p) O O O O H H O H H O H H O H
32 H D6 (O 3 (H 2 O) 4 ) QCISD/6-311G(2df,2p) O O O O H H O H H O H H O H H D7 (O 3 (H 2 O) 4 ) QCISD/6-311G(2df,2p) O O O O H H
33 O H H O H H O H H D8 (O 3 (H 2 O) 4 ) QCISD/6-311G(2df,2p) O O O O H H O H H O H H O H H
34 D9 (O 3 (H 2 O) 4 ) QCISD/6-311G(2df,2p) O O O O H H O H H O H H O H H References. (1) Day, P. N.; Pachter, R.; Gordon, M. S.; Merrill, G. N. J. Chem. Phys. 2000, 112, (2) Adamovic, I.; Gordon, M. S. J. Phys. Chem. A 2006, 110, (3) Adamovic, I.; Li, H.; Lamm, M. H.; Gordon, M. S. J. Phys. Chem. A 2006, 110, (4) Smith, T.; Slipchenko, L. V.; Gordon, M. S. J. Phys. Chem. A 2008, 112, (5) Smith, Q. A.; Gordon, M. S.; Slipchenko, L. V. J. Phys. Chem. A 2011, 115, (6) Smith, Q. A.; Gordon, M. S.; Slipchenko, L. V. J. Phys. Chem. A 2011, 115, (7) Slipchenko, L. V.; Gordon, M. S. J. Phys. Chem. A 2009, 113, (8) Hands, M. D.; Slipchenko, L. V. J. Phys. Chem. B 2012, 116,
35 (9) Rankin, B. M.; Hands, M. D.; Wilcox, D. S.; Fega, K. R.; Slipchenko, L. V.; Ben-Amotz, D. Faraday Discussions (10) Flick, J. C.; Kosenkov, D.; Hohenstein, E. G.; Sherrill, C. D.; Slipchenko, L. V. Journal of Chemical Theory and Computation 2012, 8, (11) Mullin, J. M.; Gordon, M. S. J. Phys. Chem. B 2009, 113, (12) Kosenkov, D.; Slipchenko, L. V. J. Phys. Chem. A 2010, 115, (13) Slipchenko, L. V. J. Phys. Chem. A 2010, 114, (14) DeFusco, A.; Minezawa, N.; Slipchenko, L. V.; Zahariev, F.; Gordon, M. S. J. Phys. Chem. Lett. 2011, 2, (15) Ghosh, D.; Isayev, O.; Slipchenko, L. V.; Krylov, A. I. J. Phys. Chem. A 2011, 115, (16) Webb, S. P.; Gordon, M. S. J. Phys. Chem. A 1999, 103, (17) Adamovic, I.; Gordon, M. S. J. Phys. Chem. A 2005, 109,
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