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Hydration of Beryllium, Magnesium, Calcium, and Zinc Ions Using Density Functional Theory
Abstract
In order to study the coordinative behavior of doubly charged metal ions in water, a few representative metals have been chosen for theoretical studies. These are the group 2 metal ions beryllium, magnesium, and calcium and the group 12 zinc ion. The density functional method B3LYP has been used with very large basis sets. It is found that the water dipole moment and polarizabilities, which are critical for the accuracy of the binding energies, are very well reproduced provided that the basis set on the metal is included in the calculations. One of the main points of the present investigation has been to study the boundary between the first and second hydration shells. Trends of binding energies and structures are also discussed.
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Lee, C., Yang, W., & Parr, R. G. (1988) · Physical Review B · doi:10.1103/physrevb.37.785 · Cited by 100,874
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Wang, C., Pei, Z., Meng, Q., Zhang, C., Sui, X., Yuan, Z., Wang, S., & Chen, Y. (2021) · Angewandte Chemie International Edition · doi:10.1002/anie.202012030 · Cited by 394
Jalilehvand, F., Spångberg, D., Lindqvist-Reis, P., Hermansson, K., Persson, I., & Sandström, M. (2001) · Journal of the American Chemical Society · doi:10.1021/ja001533a · Cited by 379
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Metadata
- Authors
- Pavlov, M., Siegbahn, P. E. M., & Sandström, M.
- Venue
- The Journal of Physical Chemistry A
- Publisher
- American Chemical Society (ACS)
- Published
- 1998-01-01
- Volume
- 102
- Issue
- 1
- Pages
- 219-228
- ISSN
- 1089-5639 (ISSN-L)
- 1520-5215
- OpenAlex
- W2085434575
- Cited by
- 521
- References
- 1
- FWCI
- 20.61
- Type
- journal article
- Language
- en
- Open access
- closed
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- Pavlov, M., Siegbahn, P. E. M., & Sandström, M. (1998). Hydration of Beryllium, Magnesium, Calcium, and Zinc Ions Using Density Functional Theory. The Journal of Physical Chemistry A. https://doi.org/10.1021/jp972072r
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
