Self-Consistent Reaction Field Calculations of Aqueous Al3+, Fe3+, and Si4+: Calculated Aqueous-Phase Deprotonation Energies Correlated with Experimental ln(Ka) and pKa-Reference-Cited by-同舟云学术

Self-Consistent Reaction Field Calculations of Aqueous Al3+, Fe3+, and Si4+: Calculated Aqueous-Phase Deprotonation Energies Correlated with Experimental ln(Ka) and pKa

Published:2001-08-16 Issue:38 Volume:105 Page:8756-8762
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Kubicki J. D.¹

Affiliation:

1. Department of Geosciences, The Pennsylvania State University, University Park, Pennsylvania 16802

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jp011793u

Reference39 articles.

1. A new ONIOM implementation in Gaussian98. Part I. The calculation of energies, gradients, vibrational frequencies and electric field derivatives

2. Hydrolysis of Ferric Ion in Water and Conformational Equilibrium

3. Molecular modeling of the surface charging of hematite

4. Interaction of Aluminum(III) with water. An ab initio study

5. Molecular dynamics simulation of an aqueous aluminium(III) chloride solution with three-body interactions

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