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Extension of the Polarizable Charge Equilibration Model to Higher Oxidation States with Applications to Ge, As, Se, Br, Sn, Sb, Te, I, Pb, Bi, Po, and At Elements

Oppenheim, Julius J. and Naserifar, Saber and Goddard, William A., III (2018) Extension of the Polarizable Charge Equilibration Model to Higher Oxidation States with Applications to Ge, As, Se, Br, Sn, Sb, Te, I, Pb, Bi, Po, and At Elements. Journal of Physical Chemistry A, 122 (2). pp. 639-645. ISSN 1089-5639. https://resolver.caltech.edu/CaltechAUTHORS:20171128-145158516

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Abstract

We recently developed the Polarizable Charge Equilibration (PQEq) model to predict accurate electrostatic interactions for molecules and solids and optimized parameters for H, C, N, O, F, Si, P, S, and Cl elements to fit polarization energies computed by quantum mechanics (QM). Here, we validate and optimize the PQEq parameters for other p-block elements including Ge, As, Se, Br, Sn, Sb, Te, I, Pb, Bi, Po, and At using 28 molecular structures containing these elements. For elements in the Se column of the periodic table, we now include molecules with higher oxidation states: III and V for the As column, IV and VI for the Se column, -I, III, and V for the Br column. We find that PQEq predicts polarization energies in excellent agreement with QM.


Item Type:Article
Related URLs:
URLURL TypeDescription
https://doi.org/10.1021/acs.jpca.7b06612DOIArticle
http://pubs.acs.org/doi/10.1021/acs.jpca.7b06612PublisherArticle
http://pubs.acs.org/doi/suppl/10.1021/acs.jpca.7b06612PublisherSupporting Information
ORCID:
AuthorORCID
Oppenheim, Julius J.0000-0002-5988-0677
Naserifar, Saber0000-0002-1069-9789
Goddard, William A., III0000-0003-0097-5716
Additional Information:© 2017 American Chemical Society. Publication Date (Web): November 28, 2017. This work was supported by the NSF DMREF (DMR-1436985). Julius Oppenheim was supported by the Arthur A. Noyes Summer Undergraduate Research Fellowship. The authors declare no competing financial interest.
Funders:
Funding AgencyGrant Number
NSFDMR-1436985
Arthur A. Noyes Summer Undergraduate Research FellowshipUNSPECIFIED
Caltech Summer Undergraduate Research Fellowship (SURF)UNSPECIFIED
Issue or Number:2
Record Number:CaltechAUTHORS:20171128-145158516
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20171128-145158516
Official Citation:Extension of the Polarizable Charge Equilibration Model to Higher Oxidation States with Applications to Ge, As, Se, Br, Sn, Sb, Te, I, Pb, Bi, Po, and At Elements Julius J. Oppenheim, Saber Naserifar, and William A. Goddard III The Journal of Physical Chemistry A 2018 122 (2), 639-645 DOI: 10.1021/acs.jpca.7b06612
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:83549
Collection:CaltechAUTHORS
Deposited By: Tony Diaz
Deposited On:28 Nov 2017 22:58
Last Modified:20 Feb 2020 20:12

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