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A molecular-orbital study of the bond-length variations in lithium polysilicate (1978)

Hill, R. J. ; Gibbs, G. V.

[S.l.] : International Union of Crystallography (IUCr)

Acta crystallographica 34 (1978), S. 127-130

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ISSN: 1600-5724

Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001

Topics: Chemistry and Pharmacology , Geosciences , Physics

Notes: Bond-length variations within the SiO4 and LiO4 tetrahedra in (Li2SiO3)x are examined in terms of valence-electron population analyses obtained from extended Hückel molecular orbital theory. The results indicate that a significant improvement in the correlations between observed bond length and Mulliken overlap population is obtained when the 'first coordination sphere' of tetrahedral groups is included in the calculations.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1107/S0567739478000236

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