Consistent van der Waals Radii for the Whole Main Group

被引:1446
作者
Mantina, Manjeera
Chamberlin, Adam C.
Valero, Rosendo
Cramer, Christopher J.
Truhlar, Donald G. [1 ]
机构
[1] Univ Minnesota, Dept Chem, Minneapolis, MN 55455 USA
基金
美国国家科学基金会; 美国国家卫生研究院;
关键词
MOLECULAR WAVE-FUNCTIONS; POTENTIAL-ENERGY CURVES; AB-INITIO; INTERATOMIC POTENTIALS; ATOMIC RADII; MOLLER-PLESSET; BASIS-SETS; FIELD; SCATTERING; POLARIZATION;
D O I
10.1021/jp8111556
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
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.
引用
收藏
页码:5806 / 5812
页数:7
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