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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