期刊
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
卷 100, 期 4, 页码 539-547出版社
WILEY-BLACKWELL
DOI: 10.1002/qua.20128
关键词
density functional theory; hydration; solvated bipolaron; wavelets
Discrete wavelets are applied to calculate distribution functions of quantum classical system treated by the density functional method. The Coifman basis set is used for approximating the correlation functions and the minimization of the free energy functional of the system. The scheme is applied to calculate properties of coupled hydrated electrons. The quality of approximation is verified by calculations of the solvation energy of the single hydrated electron and bipolaron. (C) 2004 Wiley Periodicals, Inc.
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