Charge penetration in dielectric models of solvation
Journal of Chemical Physics, ISSN: 0021-9606, Vol: 106, Issue: 24, Page: 10194-10206
1997
- 111Citations
- 20Captures
Metric Options: CountsSelecting the 1-year or 3-year option will change the metrics count to percentiles, illustrating how an article or review compares to other articles or reviews within the selected time period in the same journal. Selecting the 1-year option compares the metrics against other articles/reviews that were also published in the same calendar year. Selecting the 3-year option compares the metrics against other articles/reviews that were also published in the same calendar year plus the two years prior.
Example: if you select the 1-year option for an article published in 2019 and a metric category shows 90%, that means that the article or review is performing better than 90% of the other articles/reviews published in that journal in 2019. If you select the 3-year option for the same article published in 2019 and the metric category shows 90%, that means that the article or review is performing better than 90% of the other articles/reviews published in that journal in 2019, 2018 and 2017.
Citation Benchmarking is provided by Scopus and SciVal and is different from the metrics context provided by PlumX Metrics.
Example: if you select the 1-year option for an article published in 2019 and a metric category shows 90%, that means that the article or review is performing better than 90% of the other articles/reviews published in that journal in 2019. If you select the 3-year option for the same article published in 2019 and the metric category shows 90%, that means that the article or review is performing better than 90% of the other articles/reviews published in that journal in 2019, 2018 and 2017.
Citation Benchmarking is provided by Scopus and SciVal and is different from the metrics context provided by PlumX Metrics.
Article Description
Dielectric continuum models are widely used for treating solvent effects in quantum chemical calculations of solute electronic structure. These invoke a reaction field wherein solute-solvent electrostatic interactions are explicitly or implicitly described by means of certain apparent polarization charges. Most implementations represent this polarization through an apparent surface charge distribution spread on the boundary of the cavity that nominally encloses the solute. However, quantum chemical calculations usually lead to a tail of the wave function penetrating outside the cavity, thereby causing an additional volume polarization contribution to the reaction field that is rarely recognized or treated. In principle the volume polarization should be represented by a certain apparent volume charge distribution spread throughout the entire dielectric medium. It is shown here that this effect can be closely simulated by means of a certain additional apparent surface charge distribution. This provides a convenient and efficient route to treat volume polarization in practice. A very simple approximation to this correction can be obtained from knowledge only of the amount of penetrating solute charge. This supplies a theoretical context as well as justification for the concept of surface charge renormalization that some workers have advocated. The analysis also points to a new prescription for properly making this renormalization in practice, improving on various ad hoc procedures that have been previously suggested for this purpose. © 1997 American Institute of Physics.
Bibliographic Details
http://www.scopus.com/inward/record.url?partnerID=HzOxMe3b&scp=0031161832&origin=inward; http://dx.doi.org/10.1063/1.474048; https://pubs.aip.org/jcp/article/106/24/10194/981124/Charge-penetration-in-dielectric-models-of; http://aip.scitation.org/doi/10.1063/1.474048; https://aip.scitation.org/action/captchaChallenge?redirectUrl=https%3A%2F%2Faip.scitation.org%2Fdoi%2F10.1063%2F1.474048
AIP Publishing
Provide Feedback
Have ideas for a new metric? Would you like to see something else here?Let us know