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Table 2 Charge distributions and shielding parameters σi used for the mineral phases

From: A computational chemical study of penetration and displacement of water films near mineral surfaces

Atom

Charge/atomic unitsa

σi/Åb

Si

1.3

2.22

Oquartz

-0.67

1.02

Hquartz

0.365

0.79

Ca

1.43

1.23

Ccalcite

0.97

1.54

Ocalcite

-0.80

1.02

  1. ae = 1.60217733(49) × 10-19 C.bCombination rule: σij = [σi × σj]½
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Geochemical Transactions

ISSN: 1467-4866

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