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Cited by 1,866

The DOI matches its Crossref record; 1 of the 1 references it cites were found in a registry or an index.

Consistent van der Waals Radii for the Whole Main Group

Open access
Mantina, Manjeera, Chamberlin, Adam C., Valero, Rosendo, Cramer, Christopher J., Truhlar, Donald G.·2009·The Journal of Physical Chemistry A
DOI 10.1021/jp8111556
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Abstract

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 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 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 A) are Be, 1.53; B, 1.92; Al, 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.

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Metadata

Authors
Mantina, M., Chamberlin, A. C., Valero, R., Cramer, C. J., & Truhlar, D. G.
Venue
The Journal of Physical Chemistry A
Publisher
American Chemical Society (ACS)
Published
2009-04-21
Volume
113
Issue
19
Pages
5806-5812
ISSN
  • 1089-5639 (ISSN-L)
  • 1520-5215
DOI
10.1021/jp8111556
OpenAlex
W2126383912
Cited by
1,866
References
1
FWCI
20.82
Type
journal article
Language
en
Open access
hybrid

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