期刊
CHEMICAL PHYSICS LETTERS
卷 432, 期 4-6, 页码 595-599出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cplett.2006.10.093
关键词
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We have developed a new procedure to evaluate three-dimensional (3D) solvation structure based on integral equation theory. In this procedure, 3D correlation functions are decomposed into the components assigned to each solute site and expanded with real-solid harmonies. This strategy can correctly evaluate 3D site-site interaction without expensive 3D Fourier transforms. The procedure is applied to non-char-ed/charged HCl model. (c) 2006 Elsevier B.V. All rights reserved.
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