ACS Publications. Most Trusted. Most Cited. Most Read
Quantum Cluster Equilibrium Theory Applied in Hydrogen Bond Number Studies of Water. 1. Assessment of the Quantum Cluster Equilibrium Model for Liquid Water
My Activity

Figure 1Loading Img
    Article

    Quantum Cluster Equilibrium Theory Applied in Hydrogen Bond Number Studies of Water. 1. Assessment of the Quantum Cluster Equilibrium Model for Liquid Water
    Click to copy article linkArticle link copied!

    View Author Information
    Wilhelm-Ostwald Institute of Physical and Theoretical Chemistry, University of Leipzig, Linnéstrasse 2, D-04103 Leipzig, Germany
    * Corresponding author phone: 493419736401; fax: 493419736399; e-mail: [email protected]
    Other Access Options

    Journal of Chemical Theory and Computation

    Cite this: J. Chem. Theory Comput. 2009, 5, 6, 1640–1649
    Click to copy citationCitation copied!
    https://doi.org/10.1021/ct800310a
    Published May 13, 2009
    Copyright © 2009 American Chemical Society

    Abstract

    Click to copy section linkSection link copied!

    Different cluster sets containing only 2-fold coordinated water, 2- and 3-fold coordinated water, and 2-fold, 3-fold, and tetrahedrally coordinated water molecules were investigated by applying second-order Møller−Plesset perturbation theory and density functional theory based on generalized gradient approximation functionals in the framework of the quantum cluster equilibrium theory. We found an improvement of the calculated isobars at low temperatures if tetrahedrally coordinated water molecules were included in the set of 2-fold hydrogen-bonded clusters. This was also reflected in a reduced parameter for the intercluster interaction. If all parameters were kept constant and only the electronic structure methods were varied, large basis set dependencies in the liquid state for the density functional theory results were found. The behavior of the intercluster parameter was also examined for the case that cooperative effects were neglected. The values were 3 times as large as in the calculations including the total electronic structure. Furthermore, these effects are more severe in the tetrahedrally coordinated clusters. Different populations were considered, one weighted by the total number of clusters and one depending on the monomers.

    Copyright © 2009 American Chemical Society

    Read this article

    To access this article, please review the available access options below.

    Get instant access

    Purchase Access

    Read this article for 48 hours. Check out below using your ACS ID or as a guest.

    Recommended

    Access through Your Institution

    You may have access to this article through your institution.

    Your institution does not have access to this content. Add or change your institution or let them know you’d like them to include access.

    Cited By

    Click to copy section linkSection link copied!
    Citation Statements
    Explore this article's citation statements on scite.ai

    This article is cited by 32 publications.

    1. Shima Taherivardanjani, Jan Blasius, Martin Brehm, Reinhard Dötzer, Barbara Kirchner. Conformer Weighting and Differently Sized Cluster Weighting for Nicotine and Its Phosphorus Derivatives. The Journal of Physical Chemistry A 2022, 126 (40) , 7070-7083. https://doi.org/10.1021/acs.jpca.2c03133
    2. Jan Blasius, Barbara Kirchner. Cluster-Weighting in Bulk Phase Vibrational Circular Dichroism. The Journal of Physical Chemistry B 2020, 124 (33) , 7272-7283. https://doi.org/10.1021/acs.jpcb.0c06313
    3. Diogo Santos-Martins, Stefano Forli. Charting Hydrogen Bond Anisotropy. Journal of Chemical Theory and Computation 2020, 16 (4) , 2846-2856. https://doi.org/10.1021/acs.jctc.9b01248
    4. Berhane Temelso, Kaye A. Archer, and George C. Shields . Benchmark Structures and Binding Energies of Small Water Clusters with Anharmonicity Corrections. The Journal of Physical Chemistry A 2011, 115 (43) , 12034-12046. https://doi.org/10.1021/jp2069489
    5. Philipp J. di Dio, Martin Brehm, and Barbara Kirchner . Singular Value Decomposition for Analyzing Temperature- and Pressure-Dependent Radial Distribution Functions: Decomposition into Grund RDFs (GRDFs). Journal of Chemical Theory and Computation 2011, 7 (10) , 3035-3039. https://doi.org/10.1021/ct2003385
    6. Gergely Matisz, Anne-Marie Kelterer, Walter M. F. Fabian, and Sándor Kunsági-Máté . Coordination of Methanol Clusters to Benzene: A Computational Study. The Journal of Physical Chemistry A 2011, 115 (38) , 10556-10564. https://doi.org/10.1021/jp206248w
    7. Gergely Matisz, Anne-Marie Kelterer, Walter M. F. Fabian, and Sándor Kunsági-Máté . Application of the Quantum Cluster Equilibrium (QCE) Model for the Liquid Phase of Primary Alcohols Using B3LYP and B3LYP-D DFT Methods. The Journal of Physical Chemistry B 2011, 115 (14) , 3936-3941. https://doi.org/10.1021/jp109950h
    8. Christian Spickermann, Eva Perlt, Michael von Domaros, Martin Roatsch, Joachim Friedrich, and Barbara Kirchner . Coupled Cluster in Condensed Phase. Part II: Liquid Hydrogen Fluoride from Quantum Cluster Equilibrium Theory. Journal of Chemical Theory and Computation 2011, 7 (4) , 868-875. https://doi.org/10.1021/ct200074c
    9. Robert M. Shields, Berhane Temelso, Kaye A. Archer, Thomas E. Morrell, and George C. Shields. Accurate Predictions of Water Cluster Formation, (H2O)n=2−10. The Journal of Physical Chemistry A 2010, 114 (43) , 11725-11737. https://doi.org/10.1021/jp104865w
    10. Shima Taherivardanjani, Luke Wylie, Reinhard Dötzer, Barbara Kirchner. Exploring the Influence of the Phosphorus‐Heteroatom Substitution in Nicotine on Its Electronic and Vibrational Spectroscopic Properties. Chemistry – A European Journal 2024, 30 (7) https://doi.org/10.1002/chem.202302534
    11. Fairuz H. Hashim, Fiona Yu, Ekaterina I. Izgorodina. Appropriate clusterset selection for the prediction of thermodynamic properties of liquid water with QCE theory. Physical Chemistry Chemical Physics 2023, 25 (14) , 9846-9858. https://doi.org/10.1039/D2CP03712B
    12. Barbara Kirchner, Jan Blasius, Lars Esser, Werner Reckien. Predicting Vibrational Spectroscopy for Flexible Molecules and Molecules with Non‐Idle Environments. Advanced Theory and Simulations 2021, 4 (4) https://doi.org/10.1002/adts.202000223
    13. Jia-Qi Zhou, Lei Li, Cong Fu, Jian Wang, Peng Fu, Chui-Peng Kong, Fu-Quan Bai, Roberts I. Eglitis, Hong-Xing Zhang, Ran Jia. A novel T-C 3 N and seawater desalination. Nanoscale 2020, 12 (8) , 5055-5066. https://doi.org/10.1039/C9NR08108A
    14. Hossein Roohi, Tahereh Tondro. Exploring the pnicogen bond non-covalent interactions in 4-XPhNH2:PFnH3-n complexes (n = 1–3, X = H, F, CN, CHO, NH2, CH3, NO2 and OCH3). Journal of Fluorine Chemistry 2017, 202 , 19-33. https://doi.org/10.1016/j.jfluchem.2017.08.009
    15. Abedien Zabardasti, Hossein Afrouzi, Ali Kakanejadifard, Zahra Jamshidi. The S···P noncovalent interaction: diverse chalcogen bonds. Journal of Sulfur Chemistry 2017, 38 (3) , 249-263. https://doi.org/10.1080/17415993.2016.1275634
    16. Johannes Ingenmey, Michael von Domaros, Barbara Kirchner. Predicting miscibility of binary liquids from small cluster QCE calculations. The Journal of Chemical Physics 2017, 146 (15) https://doi.org/10.1063/1.4980032
    17. Michael von Domaros, Eva Perlt. Anharmonic effects in the quantum cluster equilibrium method. The Journal of Chemical Physics 2017, 146 (12) https://doi.org/10.1063/1.4978958
    18. Joachim Friedrich, Benjamin Fiedler. Accurate calculation of binding energies for molecular clusters – Assessment of different models. Chemical Physics 2016, 472 , 72-80. https://doi.org/10.1016/j.chemphys.2016.02.022
    19. Michael von Domaros, Sascha Jähnigen, Joachim Friedrich, Barbara Kirchner. Quantum cluster equilibrium model of N -methylformamide–water binary mixtures. The Journal of Chemical Physics 2016, 144 (6) https://doi.org/10.1063/1.4941278
    20. YAN-ZHI LIU, KUN YUAN, ZHAO YUAN, YUAN-CHENG ZHU, XIANG ZHAO. Theoretical exploration of pnicogen bond noncovalent interactions in HCHO⋯PH2X (X=CH3, H, C6H5, F, Cl, Br, and NO2) complexes. Journal of Chemical Sciences 2015, 127 (10) , 1729-1738. https://doi.org/10.1007/s12039-015-0933-8
    21. G. Matisz, A.-M. Kelterer, W. M. F. Fabian, S. Kunsági-Máté. Structural properties of methanol–water binary mixtures within the quantum cluster equilibrium model. Physical Chemistry Chemical Physics 2015, 17 (13) , 8467-8479. https://doi.org/10.1039/C4CP05836D
    22. Barbara Kirchner, Frank Weinhold, Joachim Friedrich, Eva Perlt, Sebastian B. C. Lehmann. Quantum Cluster Equilibrium. 2014, 77-96. https://doi.org/10.1007/978-3-319-06379-9_4
    23. Marc Brüssel, Eva Perlt, Michael von Domaros, Martin Brehm, Barbara Kirchner. A one-parameter quantum cluster equilibrium approach. The Journal of Chemical Physics 2012, 137 (16) https://doi.org/10.1063/1.4759154
    24. Kun Yuan, YanZhi Liu, LingLing Lü, GuoFang Zuo, YuanCheng Zhu, XiaoNing Dong. Theoretical characterization of electronic structures and properties of C-F···H-C pseudohydrogen bonds. Chinese Science Bulletin 2012, 57 (16) , 1964-1971. https://doi.org/10.1007/s11434-012-5080-8
    25. . Theoretische Chemie 2011. Nachrichten aus der Chemie 2012, 323-331. https://doi.org/10.1002/nadc.201290122
    26. Marc Brüssel, Eva Perlt, Sebastian B. C. Lehmann, Michael von Domaros, Barbara Kirchner. Binary systems from quantum cluster equilibrium theory. The Journal of Chemical Physics 2011, 135 (19) https://doi.org/10.1063/1.3662071
    27. Barbara Kirchner, Christian Spickermann, Sebastian B.C. Lehmann, Eva Perlt, Johanna Langner, Michael von Domaros, Patricia Reuther, Frank Uhlig, Miriam Kohagen, Marc Brüssel. What can clusters tell us about the bulk?. Computer Physics Communications 2011, 182 (7) , 1428-1446. https://doi.org/10.1016/j.cpc.2011.03.011
    28. Christian Spickermann. From Atomistic Calculations to Thermodynamic Quantities. 2011, 5-41. https://doi.org/10.1007/978-3-642-15736-3_2
    29. Christian Spickermann. Liquid Phase Thermodynamics from the Quantum Cluster Equilibrium Model. 2011, 121-175. https://doi.org/10.1007/978-3-642-15736-3_4
    30. Christian Spickermann. Assessment of the Rigid Rotor Harmonic Oscillator Model at Increased Densities. 2011, 43-119. https://doi.org/10.1007/978-3-642-15736-3_3
    31. Christian Spickermann. Phase Transitions. 2011, 177-210. https://doi.org/10.1007/978-3-642-15736-3_5
    32. Gergely Matisz, Walter M.F. Fabian, Anne-Marie Kelterer, Sándor Kunsági-Máté. Weinhold’s QCE model – A modified parameter fit. Model study of liquid methanol based on MP2 cluster geometries. Journal of Molecular Structure: THEOCHEM 2010, 956 (1-3) , 103-109. https://doi.org/10.1016/j.theochem.2010.07.003

    Journal of Chemical Theory and Computation

    Cite this: J. Chem. Theory Comput. 2009, 5, 6, 1640–1649
    Click to copy citationCitation copied!
    https://doi.org/10.1021/ct800310a
    Published May 13, 2009
    Copyright © 2009 American Chemical Society

    Article Views

    906

    Altmetric

    -

    Citations

    Learn about these metrics

    Article Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.

    Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.

    The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated.