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Test and modification of the van der Waals' radii employed in the default PCM model
Author(s) -
Mu WeiHua,
Chasse Gregory Adam,
Fang DeCai
Publication year - 2008
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.21674
Subject(s) - van der waals force , van der waals radius , chemistry , lithium atom , lithium (medication) , atomic radius , van der waals strain , atom (system on chip) , alkali metal , ab initio , van der waals surface , computational chemistry , atomic physics , molecule , ion , physics , organic chemistry , ionization , medicine , computer science , embedded system , endocrinology
High level ab initio calculations at the B3LYP/6‐311++G(d,p) and MP2(full)/6‐311++G(d,p) levels employing PCM/UA0 model with different van der Waals' radii for the systems that contain lithium atoms have been carried out, in order to see if the van der Waal's radius for lithium atom employed in the default PCM/UA0 model is proper or not. Comparative analysis indicated that the van der Waals' radius for alkali metals, especially for lithium atom in the default PCM/UA0 model within the Gaussian 03 package, is too small, which causes erroneous redundant imaginary frequencies (RIFs) in the characterization of Li‐containing compounds from moderate to big size. A new set of van der Waals' atomic radii based on QTAIM, proposed by Bader, was suggested for a better choice in the characterization of compounds containing alkali metals, for which it can effectively avoid the erroneous RIFs for corresponding geometries of these Li‐containing systems. © 2008 Wiley Periodicals, Inc. Int. J. Quantum Chem, 2008