A comparison of theoretical and observed bridging bond lengths and angles in condensed phosphates and sulfates

Ab initio STO-3G* MO calculations for the diphosphoric acid (H₄P₂O₇) and disulfuric acid (H₂S₂O₇) molecules reproduce the bridging bond length and angle averages observed in solid phosphates and sulfates. Potential energy curves calculated for both molecules relate the observed bridging bond length and angle variations in their solids. Orbital population analyses for both molecules suggest that all five 3d-orbitals play a role in bonding instead of just the two proposed by Cruickshank (1961). The accuracy with which the molecular geometries account for the averages and trends observed in related solids supports the assertion that the local bonding forces in solid phosphates and sulfates behave as though they are short range.

Name thesis:degree_name

M.S.

Level thesis:degree_level

masters

Discipline thesis:degree_discipline

Geological Sciences

Department dc:contributor.department

Geological Sciences

Grantor dc:publisher

Virginia Polytechnic Institute and State University

Year dc:date.issued

1983

Author dc:creator

• Dytrych, William Joseph

Statement dc:rights

• In Copyright

Licence dc:rights.uri

• http://rightsstatements.org/vocab/InC/1.0/

Language dc:language.iso

en

Handle dc:identifier.uri

http://hdl.handle.net/10919/101425

OAI identifier oai:identifier

oai:vtechworks.lib.vt.edu:10919/101425