H 6 Si 2 O 7 : Ab initio molecular orbital calculations show two geometric conformations

Details H 6 Si 2 O 7 : Ab initio molecular orbital calculations show two geometric conformations H 6 Si 2 O 7 : Ab initio molecular orbital calculations show two geometric conformations

Nov 1991

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=1991gecoa..55.3453b&link_type=abstract

Geochimica et Cosmochimica Acta, vol. 55, Issue 11, pp.3453-3458

Physics

1

Scientific paper

The canonical H 6 Si 2 O 7 molecule has been used over the last twenty years to characterize by molecular orbital calculations properties of the Si-O bond in silica containing aqueous solutions, crystalline, or amorphous silicates. The fact that constrained calculations reproduced all essential properties within the accuracy of experimental observations inspired us to optimize without any constraints the energy and geometry of such molecule by means of ab initio molecular orbital calculations, and to match the calculated properties of the true geometry of H 6 Si 2 O 7 with properties for silica materials. Our ab initio calculations reveal the following features: a local total energy minimum at

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