Dimerization of Water Molecules. Modeling of the Attractive Part of the Interparticle Potential in the Multipole Approximation
DOI:
https://doi.org/10.15407/ujpe58.03.0278Keywords:
water dimer, multipole interaction potential, dipole moment, quadrupole moment, hydrogen bondAbstract
The work presents the detailed analysis of the water dimer properties. Their parameters are investigated on the basis of a multipole interaction potential extended up to the quadrupole–quadrupole and dipole–octupole terms. All main equilibrium parameters of the dimer are obtained: its geometry, ground-state energy, dipole and quadrupole moments, vibration frequencies, etc. They are thoroughly compared with those obtained in quantum chemical calculations and from spectroscopic data. The efficiency of the present model potentials is discussed. A new viewpoint on the nature of the hydrogen bond is presented. The results of studies are thoroughly compared with the spectroscopic and computer simulation data.
References
<li> F.H. Stillinger and C.W. David, J. Chem. Phys. 69, 1473 (1978). <a href="https://doi.org/10.1063/1.436773">https://doi.org/10.1063/1.436773</a></li>
<li> H. Umeyama and K. Morokuma, J. Amer. Chem. Soc. 99, 1316 (1977). <a href="https://doi.org/10.1021/ja00447a007">https://doi.org/10.1021/ja00447a007</a></li>
<li> P.V. Makhlaichuk, M.P. Malomuzh, and I.V. Zhyganiuk, Ukr. Fiz. Zh. 57, 113 (2012).</li>
<li> J. Odutola and T.R. Dyke, J. Chem. Phys. 72, 5062 (1980). <a href="https://doi.org/10.1063/1.439795">https://doi.org/10.1063/1.439795</a></li>
<li> Yu.M. Kessler and V.E. Petrenko, Water: Structure, State, Solvation (Nauka, Moscow, 2003) (in Russian). H.J.C. Berendsen and G.A. van der Velde, in Proceedings of the Workshop on Molecular Dynamics and Monte Carlo Calculations of Water, edited by H.J.C. Berendsen (CECAM, Orsay, 1972), p. 63.</li>
<li> H.J.C. Berendsen and G.A. van der Velde, in Proceedings of the Workshop on Molecular Dynamics and Monte Carlo Calculations of Water, edited by H.J.C. Berendsen (CECAM, Orsay, 1972), p. 63.</li>
<li> P. Barnes, J.L. Finney, J.D. Nicholas, and J.E. Quinn, Nature 282, 459 (1979). <a href="https://doi.org/10.1038/282459a0">https://doi.org/10.1038/282459a0</a></li>
<li> T. Ichiye and M. Tan, J. Chem. Phys. 124, 134504 (2006). <a href="https://doi.org/10.1063/1.2161201">https://doi.org/10.1063/1.2161201</a></li>
<li> M. Sch¨utz, S. Brdarski, P.-O. Widmark, R. Lindh, and G. Karlstr¨om, J. Chem. Phys., 107, 4597 (1997). <a href="https://doi.org/10.1063/1.474820">https://doi.org/10.1063/1.474820</a></li>
<li> O. Matsuoka, E. Clementi, and M. Yoshimine, J. Chem. Phys. 64, 1351 (1976). <a href="https://doi.org/10.1063/1.432402">https://doi.org/10.1063/1.432402</a></li>
<li> K.B. Lipkovitz and D.B. Boyd, Reviews in Computational Chemistry (Wiley-VCH, New York, 1999). <a href="https://doi.org/10.1002/9780470125908">https://doi.org/10.1002/978047012590</a></li>
<li> H. Yu and W.F. Gunsteren, J. Chem. Phys. 121, 9549 (2004). <a href="https://doi.org/10.1063/1.1805516">https://doi.org/10.1063/1.1805516</a></li>
<li> P.L. Silvestrelli and M. Parrinello, J. Chem. Phys. 111, 3572 (1999). <a href="https://doi.org/10.1063/1.479638">https://doi.org/10.1063/1.479638</a></li>
<li> T.R. Dyke, K.M. Mack, and J.S. Muenter, J. Chem. Phys. 66, 498 (1977). <a href="https://doi.org/10.1063/1.433969">https://doi.org/10.1063/1.433969</a></li>
<li> H. Kistemacher, H. Popkie, E. Clementi, and R.O. Watts, J. Chem. Phys. 60, 4455 (1974). <a href="https://doi.org/10.1063/1.1680923">https://doi.org/10.1063/1.1680923</a></li>
<li> I.V. Zhyganiuk, Ukr. Fiz. Zh. 56, 225 (2011).</li>
<li> Spectral Manifestations of Intermolecular Interactions in Gases, edited by Yu.S. Makushkin (Nauka, Novosibirsk, 1982) (in Russian).</li>
<li> J. Verhoeven and A. Dymanus, J. Chem. Phys. 52, 3222 (1970). <a href="https://doi.org/10.1063/1.1673462">https://doi.org/10.1063/1.1673462</a></li>
<li> H.J.C. Berendsen, J.P.M. Postma, W.F. van Gunsteren, and J. Hermans, in Intermolecular Forces, edited by B. Pullman (Reidel, Dordrecht, 1981), p. 331. <a href="https://doi.org/10.1007/978-94-015-7658-1_21">https://doi.org/10.1007/978-94-015-7658-1_21</a></li>
<li> H.J.C. Berendsen, J.R. Grigera, and T.P. Straatsma, J. Phys. Chem. 91, 6269 (1987). <a href="https://doi.org/10.1021/j100308a038">https://doi.org/10.1021/j100308a038</a></li>
<li> W.L. Jorgensen, J. Am. Chem. Soc. 103, 335 (1981). <a href="https://doi.org/10.1021/ja00392a016">https://doi.org/10.1021/ja00392a016</a></li>
<li> W.L. Jorgensen, J. Chandrasekhar, J.D. Madura, R.W. Impey, and M.L. Klein, J. Chem. Phys., 79, 926 (1983). <a href="https://doi.org/10.1063/1.445869">https://doi.org/10.1063/1.445869</a></li>
<li> S. Aung, R.M. Pitzer, and S.I. Chan, J. Chem. Phys.49, 2071 (1968). <a href="https://doi.org/10.1063/1.1670368">https://doi.org/10.1063/1.1670368</a></li>
<li> J.F. Harrison, J. Chem. Phys. 47, 2990 (1968). <a href="https://doi.org/10.1063/1.1712326">https://doi.org/10.1063/1.1712326</a></li>
<li> D. Neumann and J.W. Moskowitz, J. Chem. Phys. 49, 5 (1968). <a href="https://doi.org/10.1063/1.1670367">https://doi.org/10.1063/1.1670367</a></li>
<li> J. Cipriani and B. Silvi, Mol. Phys. 45, 259 (1982). <a href="https://doi.org/10.1080/00268978200100211">https://doi.org/10.1080/00268978200100211</a></li>
<li> I.G. John, G.B. Bacskay, and N.S. Hush, Chem. Phys. 51, (1980).</li>
<li> D. Eisenberg and W. Kauzmann, The Structure and Properties of Water (Oxford Univ. Press, New York, 1969).</li>
<li> S.V. Lishchuk, N.P. Malomuzh, and P.V. Makhlaichuk, Phys. Lett. A 374, 2084 (2010). <a href="https://doi.org/10.1016/j.physleta.2010.02.070">https://doi.org/10.1016/j.physleta.2010.02.070</a></li>
<li> M. Dolgushin, On a Universal Intermolecular Potential, preprint ITP-77-83 (Inst. for Theor. Phys. of the NASU, Kiev, 1977) (in Russian).</li>
<li> M. Dolgushin and V. Pinchuk, Theoretical Study of the Nature of Hydrogen Bond by Comparative Calculations, preprint ITP-76-49R, (Inst. for Theor. Phys. of the NASU, Kiev, 1976) (in Russian).</li>
<li> R.L. Fulton and P. Perhacs, J. Phys. Chem. A 102, 9001 (1998). <a href="https://doi.org/10.1021/jp9821228">https://doi.org/10.1021/jp9821228</a></li>
</ol>
Downloads
Published
How to Cite
Issue
Section
License
Copyright Agreement
License to Publish the Paper
Kyiv, Ukraine
The corresponding author and the co-authors (hereon referred to as the Author(s)) of the paper being submitted to the Ukrainian Journal of Physics (hereon referred to as the Paper) from one side and the Bogolyubov Institute for Theoretical Physics, National Academy of Sciences of Ukraine, represented by its Director (hereon referred to as the Publisher) from the other side have come to the following Agreement:
1. Subject of the Agreement.
The Author(s) grant(s) the Publisher the free non-exclusive right to use the Paper (of scientific, technical, or any other content) according to the terms and conditions defined by this Agreement.
2. The ways of using the Paper.
2.1. The Author(s) grant(s) the Publisher the right to use the Paper as follows.
2.1.1. To publish the Paper in the Ukrainian Journal of Physics (hereon referred to as the Journal) in original language and translated into English (the copy of the Paper approved by the Author(s) and the Publisher and accepted for publication is a constitutive part of this License Agreement).
2.1.2. To edit, adapt, and correct the Paper by approval of the Author(s).
2.1.3. To translate the Paper in the case when the Paper is written in a language different from that adopted in the Journal.
2.2. If the Author(s) has(ve) an intent to use the Paper in any other way, e.g., to publish the translated version of the Paper (except for the case defined by Section 2.1.3 of this Agreement), to post the full Paper or any its part on the web, to publish the Paper in any other editions, to include the Paper or any its part in other collections, anthologies, encyclopaedias, etc., the Author(s) should get a written permission from the Publisher.
3. License territory.
The Author(s) grant(s) the Publisher the right to use the Paper as regulated by sections 2.1.1–2.1.3 of this Agreement on the territory of Ukraine and to distribute the Paper as indispensable part of the Journal on the territory of Ukraine and other countries by means of subscription, sales, and free transfer to a third party.
4. Duration.
4.1. This Agreement is valid starting from the date of signature and acts for the entire period of the existence of the Journal.
5. Loyalty.
5.1. The Author(s) warrant(s) the Publisher that:
– he/she is the true author (co-author) of the Paper;
– copyright on the Paper was not transferred to any other party;
– the Paper has never been published before and will not be published in any other media before it is published by the Publisher (see also section 2.2);
– the Author(s) do(es) not violate any intellectual property right of other parties. If the Paper includes some materials of other parties, except for citations whose length is regulated by the scientific, informational, or critical character of the Paper, the use of such materials is in compliance with the regulations of the international law and the law of Ukraine.
6. Requisites and signatures of the Parties.
Publisher: Bogolyubov Institute for Theoretical Physics, National Academy of Sciences of Ukraine.
Address: Ukraine, Kyiv, Metrolohichna Str. 14-b.
Author: Electronic signature on behalf and with endorsement of all co-authors.
.png){kind=small}
