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A molecular site-site integral equation that yields the dielectric constant

Our recent derivation [K. M. Dyer et al., J. Chem. Phys. 127, 194506 (2007)] of a diagrammatically proper, site-site, integral equation theory using molecular angular expansions is extended to polar fluids. With the addition of atomic site charges we take advantage of the formal long-ranged potentia...

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Autori principali: Dyer, Kippi M., Perkyns, John S., Stell, George, Pettitt, B. Montgomery
Natura: Artigo
Lingua:Inglês
Pubblicazione: American Institute of Physics 2008
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Accesso online:https://ncbi.nlm.nih.gov/pmc/articles/PMC2596637/
https://ncbi.nlm.nih.gov/pubmed/19044929
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.2976580
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