Consistent van der Waals Radii for the Whole Main Group
By M. Mantina, Adam C. Chamberlin, Rosendo Valero, Christopher J. Cramer, Donald G. Truhlar. Journal of Physical Chemistry A, 2009
1,421 citations recorded by the source corpus.
Atomic radii are not precisely defined but are nevertheless widely used parameters in modeling and understanding molecular structure and interactions. The van der Waals radii determined by Bondi from molecular crystals and noble gas crystals 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 radii for the other 16; these new radii 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 radii with repulsive-wall distances calculated by relativistic coupled-cluster electronic structure calculations. The newly determined radii (in Å) are Be, 1.53; B, 1.92; Al, 1.84; Ca, 2.31; Ge, 2.11; Rb, 3.03; Sr, 2.50; 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.
Subfields: Atomic and Molecular Physics, and Optics, Inorganic Chemistry, Physical and Theoretical Chemistry
View Paper: https://www.semanticscholar.org/paper/b7ea78f3433e59dc649ecb52525376ee95798797
How researchers see this paper
The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.
In Atomic and Molecular Physics, and Optics
In Inorganic Chemistry
In Physical and Theoretical Chemistry
Citations in the corpus
- FreeSASA: An open source C library for solvent accessible surface area calculations (2016, methodology): “Otherwise the van der Waals radius of the element is used, taken from the paper by Mantina et al. ( 2009 ) .”