The many-body expansion for aqueous systems revisited: II. Alkali metal and halide ion – water interactions

Heindel, Joseph; Xantheas, Sotiris S.

doi:10.1021/acs.jctc.0c01309

Title: The many-body expansion for aqueous systems revisited: II. Alkali metal and halide ion – water interactions

Journal Article · Tue Apr 13 00:00:00 EDT 2021 · Journal of Chemical Theory and Computation

DOI:https://doi.org/10.1021/acs.jctc.0c01309· OSTI ID:1788025

Heindel, Joseph ^[1];

^[2]

University of Washington
BATTELLE (PACIFIC NW LAB)

We present a detailed study of the Many-Body Expansion (MBE) for alkali metal and halide ion-water interactions and quantify the effect of these ions on the strength of the surrounding aqueous hydrogen bonding environment. Building on our previous work on neutral water clusters [J. P. Heindel and S. S. Xantheas, J. Chem. Theor. Comput. 16 (11), 6843–6855 (2020)], we carry out the complete MBE for ion-water clusters, Z+/-(H2O)9, where Z = Li+, K+, Cs+, Cl-, Br-, I- and compare with the results for (H2O)10. The 2-B ion-water (I-W) interaction represents a larger percentage of the total cluster binding energy compared to a pure water cluster of the same size with the total 3-B term being smaller and of opposite sign (repulsive) whereas higher order terms are essentially negligible. The same oscillating behavior around zero for MBE terms higher than the 5-B with basis set that was reported for water clusters is also observed for the ion-water clusters considered with Basis Set Superposition Error (BSSE) corrections amending this like in the water cluster case. A remarkable, linear anti-correlation between the total 2-B ion-water and the total 2-B and 3-B water-water interactions is found, quantifying the effect of the different ions in disrupting and altering (weakening) the neighboring hydrogen bonded water network. Our results suggest a universal behavior of the two different families of ions (alkali metals and halides) for both the correlations of the various components of the total binding energies as well as the estimate of the 2-B BSSE correction which is reported to follow a common profile for ion-water and water-water interactions when cast in terms of reduced distances and energies. We expect our insights into the nature of BSSE will be important for future ab initio based, many-body molecular dynamics studies.

Cite

Export

Save

Research Organization:: Pacific Northwest National Lab. (PNNL), Richland, WA (United States)

Sponsoring Organization:: USDOE

DOE Contract Number:: AC05-76RL01830

OSTI ID:: 1788025

Report Number(s):: PNNL-SA-158867

Journal Information:: Journal of Chemical Theory and Computation, Vol. 17, Issue 4

Country of Publication:: United States

Language:: English

References (83)

Development of transferable interaction models for water. IV. A flexible, all-atom polarizable potential (TTM2-F) based on geometry dependent charges derived from an ab initio monomer dipole moment surface Burnham, C. J.; Xantheas, S. S. The Journal of Chemical Physics, Vol. 116, Issue 12 https://doi.org/10.1063/1.1447904	journal	January 2002
The Flexible, Polarizable, Thole-Type Interaction Potential for Water (TTM2-F) Revisited Fanourgakis, George S.; Xantheas, Sotiris S. The Journal of Physical Chemistry A, Vol. 110, Issue 11 https://doi.org/10.1021/jp056477k	journal	March 2006
Development of transferable interaction potentials for water. V. Extension of the flexible, polarizable, Thole-type model potential ( TTM3-F , v. 3.0) to describe the vibrational spectra of water clusters and liquid water Fanourgakis, George S.; Xantheas, Sotiris S. The Journal of Chemical Physics, Vol. 128, Issue 7 https://doi.org/10.1063/1.2837299	journal	February 2008
Benchmark Electronic Structure Calculations for H ₃ O ⁺ (H ₂ O) _n , n = 0–5, Clusters and Tests of an Existing 1,2,3-Body Potential Energy Surface with a New 4-Body Correction Heindel, Joseph P.; Yu, Qi; Bowman, Joel M. Journal of Chemical Theory and Computation, Vol. 14, Issue 9 https://doi.org/10.1021/acs.jctc.8b00598	journal	August 2018
Flexible, ab initio potential, and dipole moment surfaces for water. I. Tests and applications for clusters up to the 22-mer Wang, Yimin; Huang, Xinchuan; Shepler, Benjamin C. The Journal of Chemical Physics, Vol. 134, Issue 9 https://doi.org/10.1063/1.3554905	journal	March 2011
Development of a “First Principles” Water Potential with Flexible Monomers: Dimer Potential Energy Surface, VRT Spectrum, and Second Virial Coefficient Babin, Volodymyr; Leforestier, Claude; Paesani, Francesco Journal of Chemical Theory and Computation, Vol. 9, Issue 12 https://doi.org/10.1021/ct400863t	journal	November 2013
Predictions for water clusters from a first-principles two- and three-body force field Góra, Urszula; Cencek, Wojciech; Podeszwa, Rafał The Journal of Chemical Physics, Vol. 140, Issue 19 https://doi.org/10.1063/1.4875097	journal	May 2014
Solvation and Hydration of Proteins and Nucleic Acids: A Theoretical View of Simulation and Experiment Makarov, Vladimir; Pettitt, B. Montgomery; Feig, Michael Accounts of Chemical Research, Vol. 35, Issue 6 https://doi.org/10.1021/ar0100273	journal	June 2002
Ions from the Hofmeister series and osmolytes: effects on proteins in solution and in the crystallization process Collins, K. Methods, Vol. 34, Issue 3 https://doi.org/10.1016/j.ymeth.2004.03.021	journal	November 2004
Influenza virus M2 protein has ion channel activity Pinto, Lawrence H.; Holsinger, Leslie J.; Lamb, Robert A. Cell, Vol. 69, Issue 3 https://doi.org/10.1016/0092-8674(92)90452-i	journal	May 1992
Effects of additives on the stability of electrolytes for all-vanadium redox flow batteries Zhang, Jianlu; Li, Liyu; Nie, Zimin Journal of Applied Electrochemistry, Vol. 41, Issue 10, p. 1215-1221 https://doi.org/10.1007/s10800-011-0312-1	journal	June 2011
Doping effects of zinc on LiFePO4 cathode material for lithium ion batteries Liu, H.; Cao, Q.; Fu, L. J. Electrochemistry Communications, Vol. 8, Issue 10 https://doi.org/10.1016/j.elecom.2006.07.014	journal	October 2006
Dynamic modelling of the effects of ion diffusion and side reactions on the capacity loss for vanadium redox flow battery Tang, Ao; Bao, Jie; Skyllas-Kazacos, Maria Journal of Power Sources, Vol. 196, Issue 24 https://doi.org/10.1016/j.jpowsour.2011.09.003	journal	December 2011
Ions in Solution and their Solvation Marcus, Yizhak https://doi.org/10.1002/9781118892336	book	June 2015
Recent Advances in Molecular Simulations of Ion Solvation at Liquid Interfaces Chang, Tsun-Mei; Dang, Liem X. Chemical Reviews, Vol. 106, Issue 4 https://doi.org/10.1021/cr0403640	journal	April 2006
How Ions Affect the Structure of Water Hribar, Barbara; Southall, Noel T.; Vlachy, Vojko Journal of the American Chemical Society, Vol. 124, Issue 41 https://doi.org/10.1021/ja026014h	journal	October 2002
Anharmonicities and Isotopic Effects in the Vibrational Spectra of X ⁻ ·H ₂ O, ·HDO, and ·D ₂ O [X = Cl, Br, and I] Binary Complexes ^† Horvath, Samantha; McCoy, Anne B.; Elliott, Ben M. The Journal of Physical Chemistry A, Vol. 114, Issue 3 https://doi.org/10.1021/jp9088782	journal	January 2010
Infrared Action Spectra of Ca ²⁺ (H ₂ O) ₁₁₋₆₉ Exhibit Spectral Signatures for Condensed-Phase Structures with Increasing Cluster Size Bush, Matthew F.; Saykally, Richard J.; Williams, Evan R. Journal of the American Chemical Society, Vol. 130, Issue 46 https://doi.org/10.1021/ja804621r	journal	November 2008
SPECTROSCOPY OF METAL ION COMPLEXES: Gas-Phase Models for Solvation Duncan, Michael A. Annual Review of Physical Chemistry, Vol. 48, Issue 1 https://doi.org/10.1146/annurev.physchem.48.1.69	journal	October 1997
Spectroscopic Observation of Ion-Induced Water Dimer Dissociation in the X ^- ·(H ₂ O) ₂ (X = F, Cl, Br, I) Clusters Ayotte, Patrick; Nielsen, Steen B.; Weddle, Gary H. The Journal of Physical Chemistry A, Vol. 103, Issue 50 https://doi.org/10.1021/jp991963r	journal	December 1999
Probing Temperature Effects on the Hydrogen Bonding Network of the Cl ^- (H ₂ O) ₂ Cluster Dorsett, Helen E.; Watts, Robert O.; Xantheas, Sotiris S. The Journal of Physical Chemistry A, Vol. 103, Issue 18 https://doi.org/10.1021/jp984248a	journal	April 1999
Theoretical Study of Hydroxide Ion-Water Clusters Xantheas, Sotiris S. Journal of the American Chemical Society, Vol. 117, Issue 41 https://doi.org/10.1021/ja00146a023	journal	October 1995
Quantitative Description of Hydrogen Bonding in Chloride−Water Clusters Xantheas, Sotiris S. The Journal of Physical Chemistry, Vol. 100, Issue 23 https://doi.org/10.1021/jp960779s	journal	January 1996
Interactions between macromolecules and ions: the Hofmeister series Zhang, Y.; Cremer, P. Current Opinion in Chemical Biology, Vol. 10, Issue 6 https://doi.org/10.1016/j.cbpa.2006.09.020	journal	December 2006
Effect of Ions on the Structure of Water: Structure Making and Breaking Marcus, Yizhak Chemical Reviews, Vol. 109, Issue 3 https://doi.org/10.1021/cr8003828	journal	March 2009
The Hofmeister effect and the behaviour of water at interfaces Collins, Kim D.; Washabaugh, Michael W. Quarterly Reviews of Biophysics, Vol. 18, Issue 4 https://doi.org/10.1017/s0033583500005369	journal	November 1985
Influence of ions on the hydrogen-bond structure in liquid water Omta, Anne Willem; Kropman, Michel F.; Woutersen, Sander The Journal of Chemical Physics, Vol. 119, Issue 23 https://doi.org/10.1063/1.1623746	journal	December 2003
Negligible Effect of Ions on the Hydrogen-Bond Structure in Liquid Water Omta, A. W. Science, Vol. 301, Issue 5631 https://doi.org/10.1126/science.1084801	journal	July 2003
Vibrational relaxation of liquid water in ionic solvation shells Kropman, M. F.; Bakker, H. J. Chemical Physics Letters, Vol. 370, Issue 5-6 https://doi.org/10.1016/s0009-2614(03)00123-4	journal	March 2003
Effect of Ions on the Vibrational Relaxation of Liquid Water Kropman, Michel F.; Bakker, Huib J. Journal of the American Chemical Society, Vol. 126, Issue 29 https://doi.org/10.1021/ja039147r	journal	July 2004
Impact of Protein Denaturants and Stabilizers on Water Structure Batchelor, Joseph D.; Olteanu, Alina; Tripathy, Ashutosh Journal of the American Chemical Society, Vol. 126, Issue 7 https://doi.org/10.1021/ja039335h	journal	February 2004
Electrolytes induce long-range orientational order and free energy changes in the H-bond network of bulk water Chen, Yixing; Okur, Halil I.; Gomopoulos, Nikolaos Science Advances, Vol. 2, Issue 4 https://doi.org/10.1126/sciadv.1501891	journal	April 2016
Viscosity B-Coefficients of Ions in Solution Jenkins, H. Donald B.; Marcus, Yizhak. Chemical Reviews, Vol. 95, Issue 8 https://doi.org/10.1021/cr00040a004	journal	December 1995
Terahertz echoes reveal the inhomogeneity of aqueous salt solutions Shalit, Andrey; Ahmed, Saima; Savolainen, Janne Nature Chemistry, Vol. 9, Issue 3 https://doi.org/10.1038/nchem.2642	journal	October 2016
Why the properties of proteins in salt solutions follow a Hofmeister series Boström, M.; Williams, D. R. M.; Ninham, B. W. Current Opinion in Colloid & Interface Science, Vol. 9, Issue 1-2 https://doi.org/10.1016/j.cocis.2004.05.001	journal	August 2004
Molecular Structure of Salt Solutions: A New View of the Interface with Implications for Heterogeneous Atmospheric Chemistry Jungwirth, Pavel; Tobias, Douglas J. The Journal of Physical Chemistry B, Vol. 105, Issue 43 https://doi.org/10.1021/jp012750g	journal	November 2001
Ions at the Air/Water Interface Jungwirth, Pavel; Tobias, Douglas J. The Journal of Physical Chemistry B, Vol. 106, Issue 25 https://doi.org/10.1021/jp020242g	journal	June 2002
Molecular Mechanism of Ion Binding to the Liquid/Vapor Interface of Water Dang, Liem X.; Chang, Tsun-Mei The Journal of Physical Chemistry B, Vol. 106, Issue 2 https://doi.org/10.1021/jp011853w	journal	January 2002
CHEMISTRY: Ions at the Air/Water Interface Garrett, B. C. Science, Vol. 303, Issue 5661 https://doi.org/10.1126/science.1089801	journal	February 2004
Hofmeister effects: an explanation for the impact of ionic liquids on biocatalysis Yang, Zhen Journal of Biotechnology, Vol. 144, Issue 1 https://doi.org/10.1016/j.jbiotec.2009.04.011	journal	October 2009
Molecular dynamics and x-ray investigation of an aqueous calcium chloride solution Probst, M. M.; Radnai, T.; Heinzinger, K. The Journal of Physical Chemistry, Vol. 89, Issue 5 https://doi.org/10.1021/j100251a007	journal	February 1985
A study of the additivity of interactions in cation-water systems Probst, Michael M. Chemical Physics Letters, Vol. 137, Issue 3 https://doi.org/10.1016/0009-2614(87)80210-5	journal	June 1987
Computational Study of Ion Binding to the Liquid Interface of Water ^† Dang, Liem X. The Journal of Physical Chemistry B, Vol. 106, Issue 40 https://doi.org/10.1021/jp021871t	journal	October 2002
Molecular Dynamics Simulation of Fe ²⁺ (aq) and Fe ³⁺ (aq) Amira, Sami; Spångberg, Daniel; Probst, Michael The Journal of Physical Chemistry B, Vol. 108, Issue 1 https://doi.org/10.1021/jp034855k	journal	January 2004
Computational Investigation of the First Solvation Shell Structure of Interfacial and Bulk Aqueous Chloride and Iodide Ions ^† Wick, Collin D.; Xantheas, Sotiris S. The Journal of Physical Chemistry B, Vol. 113, Issue 13 https://doi.org/10.1021/jp806782r	journal	April 2009
Molecular Dynamics Study of Ion Transfer and Distribution at the Interface of Water and 1,2-Dichlorethane Wick, Collin D.; Dang, Liem X. The Journal of Physical Chemistry C, Vol. 112, Issue 3 https://doi.org/10.1021/jp076608c	journal	January 2008
i-TTM Model for Ab Initio-Based Ion–Water Interaction Potentials. 1. Halide–Water Potential Energy Functions Arismendi-Arrieta, Daniel J.; Riera, Marc; Bajaj, Pushp The Journal of Physical Chemistry B, Vol. 120, Issue 8 https://doi.org/10.1021/acs.jpcb.5b09562	journal	November 2015
Toward Chemical Accuracy in the Description of Ion–Water Interactions through Many-Body Representations. I. Halide–Water Dimer Potential Energy Surfaces Bajaj, Pushp; Götz, Andreas W.; Paesani, Francesco Journal of Chemical Theory and Computation, Vol. 12, Issue 6 https://doi.org/10.1021/acs.jctc.6b00302	journal	May 2016
The i-TTM model for ab initio-based ion–water interaction potentials. II. Alkali metal ion–water potential energy functions Riera, Marc; Götz, Andreas W.; Paesani, Francesco Physical Chemistry Chemical Physics, Vol. 18, Issue 44 https://doi.org/10.1039/c6cp02553f	journal	January 2016
Unified Approach for Molecular Dynamics and Density-Functional Theory Car, R.; Parrinello, M. Physical Review Letters, Vol. 55, Issue 22 https://doi.org/10.1103/physrevlett.55.2471	journal	November 1985
Second generation Car-Parrinello molecular dynamics: Second-generation Car-Parrinello molecular dynamics Kühne, Thomas D. Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 4, Issue 4 https://doi.org/10.1002/wcms.1176	journal	July 2014
Car–Parrinello Molecular Dynamics Simulations of CaCl ₂ Aqueous Solutions Todorova, Teodora; Hünenberger, Philippe H.; Hutter, Jürg Journal of Chemical Theory and Computation, Vol. 4, Issue 5 https://doi.org/10.1021/ct700302m	journal	April 2008
Car–Parrinello molecular dynamics simulation of the hydrated calcium ion Bakó, I.; Hutter, J.; Pálinkás, G. The Journal of Chemical Physics, Vol. 117, Issue 21 https://doi.org/10.1063/1.1517039	journal	December 2002
Hydration structure of salt solutions from ab initio molecular dynamics Bankura, Arindam; Carnevale, Vincenzo; Klein, Michael L. The Journal of Chemical Physics, Vol. 138, Issue 1 https://doi.org/10.1063/1.4772761	journal	January 2013
Local Aqueous Solvation Structure Around Ca ²⁺ During Ca ²⁺ ···Cl ^– Pair Formation Baer, Marcel D.; Mundy, Christopher J. The Journal of Physical Chemistry B, Vol. 120, Issue 8 https://doi.org/10.1021/acs.jpcb.5b09579	journal	November 2015
Quantifying the hydration structure of sodium and potassium ions: taking additional steps on Jacob's Ladder Duignan, Timothy T.; Schenter, Gregory K.; Fulton, John L. Physical Chemistry Chemical Physics https://doi.org/10.1039/c9cp06161d	journal	January 2020
Hydrogen-bond structure dynamics in bulk water: insights from ab initio simulations with coupled cluster theory Liu, Jinfeng; He, Xiao; Zhang, John Z. H. Chemical Science, Vol. 9, Issue 8 https://doi.org/10.1039/c7sc04205a	journal	January 2018
Variational Formulation of the Generalized Many-Body Expansion with Self-Consistent Charge Embedding: Simple and Correct Analytic Energy Gradient for Fragment-Based ab Initio Molecular Dynamics Liu, Jie; Rana, Bhaskar; Liu, Kuan-Yu The Journal of Physical Chemistry Letters, Vol. 10, Issue 14 https://doi.org/10.1021/acs.jpclett.9b01214	journal	June 2019
The Many-Body Expansion for Aqueous Systems Revisited: I. Water–Water Interactions Heindel, Joseph P.; Xantheas, Sotiris S. Journal of Chemical Theory and Computation, Vol. 16, Issue 11 https://doi.org/10.1021/acs.jctc.9b00749	journal	October 2020
Ab initio studies of cyclic water clusters (H ₂ O) _n , n =1–6. II. Analysis of many‐body interactions Xantheas, Sotiris S. The Journal of Chemical Physics, Vol. 100, Issue 10 https://doi.org/10.1063/1.466846	journal	May 1994
Water Molecule Interactions Hankins, D.; Moskowitz, J. W.; Stillinger, F. H. The Journal of Chemical Physics, Vol. 53, Issue 12 https://doi.org/10.1063/1.1673986	journal	December 1970
Understanding the Many-Body Basis Set Superposition Error: Beyond Boys and Bernardi Richard, Ryan M.; Bakr, Brandon W.; Sherrill, C. David Journal of Chemical Theory and Computation, Vol. 14, Issue 5 https://doi.org/10.1021/acs.jctc.7b01232	journal	March 2018
The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors Boys, S.F.; Bernardi, F. Molecular Physics, Vol. 19, Issue 4, p. 553-566 https://doi.org/10.1080/00268977000101561	journal	October 1970
On the importance of the fragment relaxation energy terms in the estimation of the basis set superposition error correction to the intermolecular interaction energy Xantheas, Sotiris S. The Journal of Chemical Physics, Vol. 104, Issue 21 https://doi.org/10.1063/1.471605	journal	June 1996
Molecular dynamics study of water clusters, liquid, and liquid–vapor interface of water with many-body potentials Dang, Liem X.; Chang, Tsun-Mei The Journal of Chemical Physics, Vol. 106, Issue 19 https://doi.org/10.1063/1.473820	journal	May 1997
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen Dunning, Thom H. The Journal of Chemical Physics, Vol. 90, Issue 2 https://doi.org/10.1063/1.456153	journal	January 1989
Gaussian basis sets for use in correlated molecular calculations. IX. The atoms gallium through krypton Wilson, Angela K.; Woon, David E.; Peterson, Kirk A. The Journal of Chemical Physics, Vol. 110, Issue 16 https://doi.org/10.1063/1.478678	journal	April 1999
Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon Woon, David E.; Dunning, Thom H. The Journal of Chemical Physics, Vol. 98, Issue 2 https://doi.org/10.1063/1.464303	journal	January 1993
Systematically convergent basis sets with relativistic pseudopotentials. II. Small-core pseudopotentials and correlation consistent basis sets for the post- d group 16–18 elements Peterson, Kirk A.; Figgen, Detlev; Goll, Erich The Journal of Chemical Physics, Vol. 119, Issue 21 https://doi.org/10.1063/1.1622924	journal	December 2003
NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations Valiev, M.; Bylaska, E. J.; Govind, N. Computer Physics Communications, Vol. 181, Issue 9, p. 1477-1489 https://doi.org/10.1016/j.cpc.2010.04.018	journal	September 2010
Origin of Many-Body Vibrational Frequency Shifts in Water Clusters Heindel, Joseph P.; Knodel, Elizabeth S.; Schofield, Daniel P. The Journal of Physical Chemistry A, Vol. 122, Issue 33 https://doi.org/10.1021/acs.jpca.8b04380	journal	July 2018
Many-Body Effects Determine the Local Hydration Structure of Cs + in Solution Zhuang, Debbie; Riera, Marc; Schenter, Gregory K. The Journal of Physical Chemistry Letters, Vol. 10, Issue 3 https://doi.org/10.1021/acs.jpclett.8b03829	journal	January 2019
Ion solvation in polarizable water: molecular dynamics simulations Dang, Liem X.; Rice, Julia E.; Caldwell, James Journal of the American Chemical Society, Vol. 113, Issue 7 https://doi.org/10.1021/ja00007a021	journal	March 1991
Critical Study of Fluoride−Water Interactions Xantheas, Sotiris S.; Dang, Liem X. The Journal of Physical Chemistry, Vol. 100, Issue 10 https://doi.org/10.1021/jp953114j	journal	January 1996
Structures of Cl ⁻ (H ₂ O) _n and F ⁻ (H ₂ O) _n ( n =2,3,...,15) clusters. Molecular dynamics computer simulations Perera, Lalith; Berkowitz, Max L. The Journal of Chemical Physics, Vol. 100, Issue 4 https://doi.org/10.1063/1.466450	journal	February 1994
Understanding the many-body expansion for large systems. II. Accuracy considerations Lao, Ka Un; Liu, Kuan-Yu; Richard, Ryan M. The Journal of Chemical Physics, Vol. 144, Issue 16 https://doi.org/10.1063/1.4947087	journal	April 2016
Aiming for Benchmark Accuracy with the Many-Body Expansion Richard, Ryan M.; Lao, Ka Un; Herbert, John M. Accounts of Chemical Research, Vol. 47, Issue 9 https://doi.org/10.1021/ar500119q	journal	June 2014
N -body:Many-body QM:QM vibrational frequencies: Application to small hydrogen-bonded clusters Howard, J. Coleman; Tschumper, Gregory S. The Journal of Chemical Physics, Vol. 139, Issue 18 https://doi.org/10.1063/1.4829463	journal	November 2013
Trouble with the Many-Body Expansion Ouyang, John F.; Cvitkovic, Milan W.; Bettens, Ryan P. A. Journal of Chemical Theory and Computation, Vol. 10, Issue 9 https://doi.org/10.1021/ct500396b	journal	June 2014
Many-Body Basis Set Superposition Effect Ouyang, John F.; Bettens, Ryan P. A. Journal of Chemical Theory and Computation, Vol. 11, Issue 11 https://doi.org/10.1021/acs.jctc.5b00343	journal	October 2015
Universal scaling of potential energy functions describing intermolecular interactions. II. The halide-water and alkali metal-water interactions Werhahn, Jasper C.; Akase, Dai; Xantheas, Sotiris S. The Journal of Chemical Physics, Vol. 141, Issue 6 https://doi.org/10.1063/1.4891820	journal	August 2014
A new variation of the Buckingham exponential-6 potential with a tunable, singularity-free short-range repulsion and an adjustable long-range attraction Werhahn, Jasper C.; Miliordos, Evangelos; Xantheas, Sotiris S. Chemical Physics Letters, Vol. 619 https://doi.org/10.1016/j.cplett.2014.11.051	journal	January 2015
Universal scaling of potential energy functions describing intermolecular interactions. I. Foundations and scalable forms of new generalized Mie, Lennard-Jones, Morse, and Buckingham exponential-6 potentials Xantheas, Sotiris S.; Werhahn, Jasper C. The Journal of Chemical Physics, Vol. 141, Issue 6 https://doi.org/10.1063/1.4891819	journal	August 2014

Similar Records

The many-body expansion for aqueous systems revisited: III. Hofmeister ion – water interactions

Journal Article · Fri May 21 00:00:00 EDT 2021 · Physical Chemistry Chemical Physics. PCCP · OSTI ID:1788025

Herman, Kristina M.; Heindel, Joseph; Xantheas, Sotiris S.

The many-body expansion for aqueous systems revisited: 1. Water-water interactions

Journal Article · Tue Nov 10 00:00:00 EST 2020 · Journal of Chemical Theory and Computation · OSTI ID:1788025

Heindel, Joseph; Xantheas, Sotiris S.

Understanding the many-body expansion for large systems. III. Critical role of four-body terms, counterpoise corrections, and cutoffs

Journal Article · Wed Sep 13 00:00:00 EDT 2017 · Journal of Chemical Physics · OSTI ID:1788025

Liu, Kuan-Yu; Herbert, John M.

Related Subjects

ion-water interactions
water-water interaction
many-body expansion
basis set superposition error

Title: The many-body expansion for aqueous systems revisited: II. Alkali metal and halide ion – water interactions

Citation Formats

References (83)

Similar Records

Related Subjects