Solvation structure of coronene–transition metal complex: a RISM-SCF study
نویسندگان
چکیده
منابع مشابه
I-Q-1 Equilibrium and Nonequilibrium Solvation Structure of Hexaamineruthenium (II,III) in Aqueous Solution: Ab Initio RISM-SCF
The electronic and solvation structures of the metal complexes in aqueous solutions, [Ru(CH3)6] and [Ru(CH3)6], which are key species in electron transfer reactions, are studied by using RISM-SCF method. We have found that the effective charge on the ruthenium ion does not change so much on the process of oxydation, and the electron is lost mainly from the ligand groups. The electrical potentia...
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چکیده ندارد.
15 صفحه اولAnalytical energy gradient for reference interaction site model self-consistent field explicitly including spatial electron density distribution.
Analytical energy gradient formula was derived for reference interaction site model self-consistent field explicitly including spatial electron density distribution (RISM-SCF-SEDD). RISM-SCF-SEDD is a combination method of ab initio electronic structure theory and statistical mechanics for molecular liquids [D. Yokogawa et al., J. Chem. Phys. 126, 244504 (2007)]. As shown previously, RISM-SCF-S...
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ژورنال
عنوان ژورنال: Phys. Chem. Chem. Phys.
سال: 2011
ISSN: 1463-9076,1463-9084
DOI: 10.1039/c0cp01464h