Orientational isomerism in water clusters (h2o)n = 2–5, corresponding to the complete set of oriented graphs

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Аннотация

On the basis of quantum-chemical calculation X3LYP/6-311++G(2d, 2p) for orientational isomers of water clusters (H2O)n = 2–5, corresponding to the full set of oriented graphs with the number of vertices from 2 to 5, thermodynamic functions and concentrations of clusters in the gas phase have been determined. It is found that the phenomenon of orientational isomerism of water clusters must be taken into account to correctly estimate the gas-phase concentrations. For the full set of orientational isomers, the concentration of water clusters in the gas phase in saturated vapor under standard conditions is 1–2 orders of magnitude higher than the concentrations calculated only for the lowest-energy structures.

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Авторлар туралы

E. Shirokova

Lobachevsky State University of Nizhni Novgorod

Хат алмасуға жауапты Автор.
Email: ekashirokova@gmail.com
Ресей, Nizhny Novgorod

S. Ignatov

Lobachevsky State University of Nizhni Novgorod

Email: ekashirokova@gmail.com
Ресей, Nizhny Novgorod

Әдебиет тізімі

  1. I.K. Larin, Russ. J. Phys. Chem. B 16, 492 (2022). https://doi.org/10.1134/S1990793122030083
  2. Il. S. Golyak, D. R. Anfimov, I. B. Vintaykin et al., Russ. J. Phys. Chem. B 17, 320 (2023). https://doi.org/10.1134/S1990793123020264
  3. G.V. Golubkov, A.A Berlin, Y.A. Dyakov et al., Russ. J. Phys. Chem. B 17, 1216 (2023). https://doi.org/10.1134/S1990793123050214
  4. V. Vaida, J. Chem. Phys. 135, 020901 (2011). https://doi.org/10.1063/1.3608919
  5. J.M. Anglada, G.J. Hoffman, L.V. Slipchenko et al., J. Phys. Chem. A 117, 10381 (2013). https://doi.org/10.1021/jp407282c
  6. N.C. Frederiks, A. Hariharan, and C.J. Johnson, Annu. Rev. Phys. Chem. 74, 99 (2023). https://doi.org/10.1146/annurev-physchem-062322-041503
  7. S.K. Ignatov, P.G. Sennikov, A.G. Razuvaev et al., J. Phys. Chem. A 107, 8705 (2003). https://doi.org/10.1021/jp034618h
  8. S.K. Ignatov, P.G. Sennikov, A.G. Razuvaev, and O. Schrems, J. Phys. Chem. A 108, 3642 (2004). https://doi.org/10.1021/jp038041f
  9. K. Morokuma and C. Muguruma, J. Am. Chem. Soc. 116, 10316 (1994). https://doi.org/10.1021/ja00101a068
  10. M.A. Vincent, I.J. Palmer, I.H. Hillier, and E. Akhmatskaya, J. Am. Chem. Soc. 120, 3431 (1998). https://doi.org/10.1021/ja973640j
  11. S. Okumoto, N. Fujita, and S. Yamabe, J. Phys. Chem. A 102, 3991 (1998). https://doi.org/10.1021/jp980705b
  12. J.D. Bernal and R.H. Fowler, J. Chem. Phys. 1, 515 (1933). https://doi.org/10.1063/1.1749327
  13. K.D. Jordan and K. Sen, in Chemical Modelling (Royal Society of Chemistry, Cambridge, 2016). https://doi.org/10.1039/9781782626862-00105
  14. S.R. Gadre, S.D. Yeole, and N. Sahu, Chem. Rev. 114, 12132 (2014). https://doi.org/10.1021/cr4006632
  15. S.S. Xantheas, J. Chem. Phys. 102, 4505 (1995). https://doi.org/10.1063/1.469499
  16. M.E. Dunn, E.K. Pokon, and G.C. Shields, Int. J. Quantum Chem. 100, 1065 (2004). https://doi.org/10.1002/qua.20251
  17. M.E. Dunn, E.K. Pokon, and G.C. Shields, J. Am. Chem. Soc. 126, 2647 (2004). https://doi.org/10.1021/ja038928p
  18. B. Temelso, K.A. Archer, and G.C. Shields, J. Phys. Chem. A 115, 12034 (2011). https://doi.org/10.1021/jp2069489
  19. D.M. Bates and G.S. Tschumper, J. Phys. Chem. A 113, 3555 (2009). https://doi.org/10.1021/jp8105919
  20. A.E. Galashev, O.R. Rakhmanova, and V.N. Chukanov, Khimicheskaya fizika 24, 90 (2005). https://doi.org/
  21. O.A. Novruzova, A.N. Novruzov, O.R. Rakhmanova, and A.E. Galashev, Khimicheskaya fizika 26, 74 (2007). https://doi.org/
  22. A.E. Galashev, Russ. J. Phys. Chem. B 7, 502 (2013). https://doi.org/10.1134/S1990793113050047
  23. A.E. Galashev, Russ. J. Phys. Chem. B 8, 793 (2014). https://doi.org/10.1134/S1990793114110049
  24. S.V. Drozdov and A.A. Vostrikov, Tech. Phys. Lett. 26, 397 (2000). https://doi.org/10.1134/1.1262856
  25. E.D. Belega, K.A. Tatarenko, D.N. Trubnikov and E.A. Cheremukhin, Russ. J. Phys. Chem. B. 3, 404 (2009). https://doi.org/10.1134/S1990793109030105
  26. V. Babin and F. Paesani, Chemical Physics Letters 580, 1 (2013). https://doi.org/10.1016/j.cplett.2013.06.041
  27. Y. Wang, V. Babin, J. M. Bowman, and F. Paesani, J. Am. Chem. Soc. 134, 11116 (2012). https://doi.org/10.1021/ja304528m
  28. M.D. Tissandier, S.J. Singer, and J.V. Coe, J. Phys. Chem. A 104, 752 (2000). https://doi.org/10.1021/jp992711t
  29. J.D. Mallory and V.A. Mandelshtam, J. Chem. Phys. 145, 064308 (2016). https://doi.org/10.1063/1.4960610
  30. S. E. Brown, A. W. Götz, X. Cheng et al., J. Am. Chem. Soc. 139, 7082 (2017). https://doi.org/10.1021/jacs.7b03143
  31. S.K. Ignatov, A.G. Razuvaev, P.G. Sennikov, and O. Schrems, J. Mol. Struct.: THEOCHEM 908, 47 (2009). https://doi.org/10.1016/j.theochem.2009.05.003
  32. Y.A. Dyakov, S.O. Adamson, P.K. Wang et al., Russ. J. Phys. Chem. B 16, 543 (2022). https://doi.org/10.1134/S1990793122030149
  33. E.A. Shirokova, A.G. Razuvaev, A.V. Mayorov et al., J. Clust. Sci. 34, 2029 (2023). https://doi.org/10.1007/s10876-022-02365-9
  34. G. Brinkmann, J. Math. Chem. 46, 1112 (2009). https://doi.org/10.1007/s10910-008-9496-y
  35. J.-L. Kuo, J.V. Coe, S.J. Singer, Y.B. Band, and L. Ojamäe, J Chem. Phys. 114, 2527 (2001). https://doi.org/10.1063/1.1336804
  36. T. Miyake and M. Aida, Chem. Phys. Lett. 363, 106 (2002). https://doi.org/10.1016/S0009-2614(02)01150-8
  37. B. McKay, Combinatorial data. — URL: https://users.cecs.anu.edu.au/~bdm/data/graphs.html
  38. S.K. Ignatov, A.G. Razuvaev, and A.E. Masunov, in Book of Abstracts ”16-Th V. A. Fock Meeting on Quantum, Theoretical and Computational Chemistry” (Sochi, 2018), p. 10.
  39. D.C. Liu and J. Nocedal, Mathematical Programming 45, 503 (1989). https://doi.org/10.1007/bf01589116
  40. B.D. McKay and A. Piperno, J. Symb. Comput. 60, 94 (2014). https://doi.org/10.1016/j.jsc.2013.09.003
  41. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery Jr., T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, and J.A. Pople, Gaussian, Inc., Wallingford CT. Gaussian 03, Revision D.01.
  42. Chemcraft – graphical software for visualization of quantum chemistry computations.
  43. S.K. Ignatov. Moltran v.2.5 – Program for molecular visualization and thermodynamic calculations, University of Nizhny Novgorod, 2004.
  44. H. DeVoe. Thermodynamics and Chemistry. Second Edition. 2019. https://www2.chem.umd.edu/thermobook/v10-screen.pdf
  45. M.V. Kirov, G.S. Fanourgakis, and S.S. Xantheas, Chem. Phys. Lett. 461, 180 (2008). https://doi.org/10.1016/j.cplett.2008.04.079
  46. S.V. Gudkovskikh and M.V. Kirov, Chem. Phys. 572, 111947 (2023). https://doi.org/10.1016/j.chemphys.2023.111947
  47. S.S. Xantheas, Chem. Phys. 258, 225 (2000). https://doi.org/10.1016/S0301-0104(00)00189-0

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2. Fig. 1. Types of isomerism of water clusters: a – three types of oxygen “skeletons” for a water hexamer, b – some of the possible orientational isomers for one oxygen “skeleton”.

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3. Fig. 2. Representation of hydrogen bonds in a water cluster as directed edges of an oriented graph (according to [30]).

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4. Fig. 3. Connected undirected graphs corresponding to the water clusters considered in the work.

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5. Fig. 4. Undirected graphs that are realized for water clusters (H2O)n, n = 2–5.

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6. Fig. 5. Analysis of the transformations of oxygen “skeletons” during the optimization of the geometry of clusters (H2O)n: a – n = 3, b – n = 4, c – n = 5.

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7. Fig. 6. Distribution of (H2O)n clusters (n = 2–5) by binding energy ΔbE.

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8. Fig. 7. Isomers with the lowest ΔbE value for each oxygen “skeleton”; bond lengths are given in Å.

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