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Table 1 Comparison of theoretical results for three optimal PCAs

From: Improved volume variable cluster model method for crystal-lattice optimization: effect on isotope fractionation factor

Optimal PCA (pm) Si–O bond length (Å) ΔV/V0 (%) \(\Delta^{{{{30} \mathord{\left/ {\vphantom {{30} {28}}} \right. \kern-\nulldelimiterspace} {28}}}} {\text{Si}}_{{{\text{Qtz - H}}_{4} {\text{SiO}}_{4} }}\)
(298 K, ‰)
1 × 94 1.630 2.03 0.78
3 × 111 1.629 1.00 1.76
5 × 116 1.625  − 0.39 2.02