Consistent van der Waals radü for the whole main group

Manjeera Mantina, Actam C. Chamberlin, Rosendo Valero, Chris Cramer, Donald G Truhlar

Research output: Contribution to journalArticlepeer-review

1301 Scopus citations

Abstract

Atomic radü are not precisely denned but are nevertheless widely used parameters in modeling and understanding molecular structure and interactions. The van der Waals radü determined by Bondi from molecular crystals and data for gases are the most widely used values, but Bondi recommended radius values for only 28 of the 44 main-group elements in the periodic table. In the present Article, we present atomic radü for the other 16; these new radü were determined in a way designed to be compatible with Bondi's scale. The method chosen is a set of two-parameter correlations of Bondi's radü with repulsive-wall distances calculated by relativistic coupled-cluster electronic structure calculations. The newly determined radü (in A) are Be, 1.53; B, 1.92; A1, 1.84; Ca, 2.31; Ge, 2.11; Rb, 3.03; Sr, 2.49; Sb, 2.06; Cs, 3.43; Ba, 2.68; Bi, 2.07; Po, 1.97; At, 2.02; Rn, 2.20; Fr, 3.48; and Ra, 2.83.

Original languageEnglish (US)
Pages (from-to)5806-5812
Number of pages7
JournalJournal of Physical Chemistry A
Volume113
Issue number19
DOIs
StatePublished - May 14 2009

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