Abstract
Energetically most favorable configurations of polyhedral water clusters were calculated using a new discrete model allowing for electrostatic interactions between molecules being the second and third neighbors in a hydrogen-bond network. Calculation results are presented with pair-additive potentials ST2, TIP4P, and TIP5P and compared with the results of recent quantum-chemical calculations. Energetically most favorable structures of cyclic water clusters and extended gas hydrate frameworks are discussed.
This is a preview of subscription content, log in via an institution to check access.
Similar content being viewed by others
References
D. Eizenberg and B. Kautsman, Structure and Properties of Water, Oxford University Press, New York and Oxford (1969).
J.-L. Kuo, C. V. Ciobanu, L. Ojamäe, et al., J. Chem. Phys., 118, No. 8, 3583–3588 (2003).
C. Kang, S. Okawa, and A. Saito, Int. J. Trans. Phenomena, 2, 103–111 (2000).
V. R. Belosludov, V. P. Shpakov, J. S. Tse, et al., Ann. NYAS., 912, 993–1002 (2000).
S. McDonald, L. Ojamäe, and S. J. Singer, J. Phys. Chem. A., 102, No. 17, 2824–2832 (1998).
J.-L. Kuo, J. V. Coe, S. J. Singer, et al., J. Chem. Phys., 114, No. 6, 2527–2540 (2001).
D. J. Anick, J. Mol. Struct. (Theochem)., 587, 87–96 (2002).
D. J. Anick, ibid., 97–110.
D. J. Anick, J. Chem. Phys., 119, No. 23, 12442–12456 (2003).
T. P. Radhakrishnan and W. C. Herndon, J. Phys. Chem., 95, 10609–10617 (1991).
F. N. Keutsch and R. J. Saykally, Proc. Natl. Acad. Sci. USA, 98, 10533–10540 (2001).
J. J. Dannenberg, J. Mol. Struct., 615, 219–226 (2002).
C. E. Dykstra and J. M. Lisy, J. Mol. Struct. (Theochem)., 500, 375–390 (2000).
C. E. Dykstra, Chem. Rev., 93, 2339–2348 (1993).
M. V. Kirov, Zh. Strukt. Khim., 34, No. 4, 77–82 (1993).
M. V. Kirov, ibid., 37, No. 1, 98–106 (1996).
F. H. Stillinger and A. Rahman, J. Chem. Phys., 60, No. 4, 1545–1557 (1974).
M. W. Mahoney and W. L. Jorgensen, ibid., 112, 8910–8922 (2000).
M. V. Kirov, Zh. Strukt. Khim., 35, No. 1, 64–70 (1994).
M. V. Kirov, ibid., 43, No. 5, 851–859 (2002).
W. L. Jorgensen, J. Chandresekhar, J. D. Madura, et al., J. Chem. Phys., 79, 926–935 (1983).
S. S. Xantheas, Chem. Phys., 258, 225–231 (2000).
M. V. Kirov, Zh. Strukt. Khim., 43, No. 2, 288–296 (2002).
M. V. Kirov, Proc. IVth Internat. Conf. on Gas Hydrates, Yokohama (2002), pp. 649–654
Author information
Authors and Affiliations
Additional information
Original Russian Text Copyright © 2005 by M. V. Kirov
__________
Translated from Zhurnal Strukturnoi Khimii, Vol. 46, Supplement, pp. S184–S190, 2005.
Rights and permissions
About this article
Cite this article
Kirov, M.V. Combinatorial structure optimization of polyhedral water clusters based on discrete models of intermolecular interaction. J Struct Chem 46 (Suppl 1), S188–S194 (2005). https://doi.org/10.1007/s10947-006-0172-4
Received:
Issue Date:
DOI: https://doi.org/10.1007/s10947-006-0172-4