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

International Tables for Crystallography (2010). Vol. B, ch. 3.4, p. 449

Table 3.4.2.1 

D. E. Williamsa

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 limitNumber of moleculesNumber of termsCalculated 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