Table 3.4.2.1

Williams, D. E.

doi:10.1107/97809553602060000562

International
Tables for
Crystallography
Volume B
Reciprocal space
Edited by U. Shmueli

pdf | chapter contents | chapter index | related articles

International Tables for Crystallography (2006). Vol. B. ch. 3.4, p. 385

Table 3.4.2.1

D. E. Williams^a ^‡

^aDepartment of Chemistry, University of Louisville, Louisville, Kentucky 40292, USA

Table 3.4.2.1 | top | pdf |
Untreated lattice-sum results for the Coulombic energy ( [n = 1] ) of sodium chloride (kJ mol⁻¹, Å); the lattice constant is taken as 5.628 Å

Truncation limit	Number of molecules	Number of terms	Calculated energy
6.0	23	67	−696.933
8.0	59	175	−597.371
10.0	108	322	−915.152
12.0	201	601	−773.475
14.0	277	829	−796.248
16.0	426	1276	−826.502
18.0	587	1759	−658.995
20.0	832	2494	−794.619
Converged value			−862.825