{"id":{"repo_id":"vt","oai_identifier":"oai:vtechworks.lib.vt.edu:10919/91160"},"canonical_url":"https://search.dev.ndltd.org/etd/vt/oai:vtechworks.lib.vt.edu:10919/91160","repository":{"repo_id":"vt","name":"Virginia Tech","base_url":"https://vtechworks.lib.vt.edu/oai/request"},"display":{"title":"Bond length and bonded radii variations in sulfide molecules and crystals containing main group elements","abstract":"Molecular orbital calculations on 18 hydrosulfide molecules containing selected main group X-cations yield minimum energy bond lengths, R<sub>t</sub>(XS), that reproduce those observed in chemically similar sulfide crystals. A least-squares analysis shows that R<sub>t</sub>(XS) can be estimated by the equation R = l.83(s/r)<sup>-0.21</sup>, where s is the Pauling bond strength and r is the row number of the X-cation in the periodic table, with 98% of the variation of R<sub>t</sub>(XS) being explained in terms of a linear dependence on R. In addition, R serves to rank observed XS bond lengths in sulfide crystals for main group X-cations for rows 1 through 5 of the periodic table to within 0.12Å on average, with R accounting for 96% of the variation in the observed bond lengths. Bonded radii obtained from electron density maps calculated for the molecules show that the radii of both the X-cations and S atom increase with R<sub>t</sub>(XS). A similar trend has been found to hold for the bonded radii and the R<sub>t</sub>(XO) bond lengths calculated for hydroxyacid molecules (Finger and Gibbs 1985). The radius of S is smaller (1.16Å) when bonded to highly electronegative atoms like 4-coordinate As and larger (1.67Å) when bonded to a considerably less electronegative atoms like 4-coordinate Li but is smaller than Shannon's (1.70Å) crystal radius and Pauling's ionic crystal radius (1.84Å).","abstract_html":"Molecular orbital calculations on 18 hydrosulfide molecules containing selected main group X-cations yield minimum energy bond lengths, R&lt;sub&gt;t&lt;/sub&gt;(XS), that reproduce those observed in chemically similar sulfide crystals. A least-squares analysis shows that R&lt;sub&gt;t&lt;/sub&gt;(XS) can be estimated by the equation R = l.83(s/r)&lt;sup&gt;-0.21&lt;/sup&gt;, where s is the Pauling bond strength and r is the row number of the X-cation in the periodic table, with 98% of the variation of R&lt;sub&gt;t&lt;/sub&gt;(XS) being explained in terms of a linear dependence on R. In addition, R serves to rank observed XS bond lengths in sulfide crystals for main group X-cations for rows 1 through 5 of the periodic table to within 0.12Å on average, with R accounting for 96% of the variation in the observed bond lengths. Bonded radii obtained from electron density maps calculated for the molecules show that the radii of both the X-cations and S atom increase with R&lt;sub&gt;t&lt;/sub&gt;(XS). A similar trend has been found to hold for the bonded radii and the R&lt;sub&gt;t&lt;/sub&gt;(XO) bond lengths calculated for hydroxyacid molecules (Finger and Gibbs 1985). The radius of S is smaller (1.16Å) when bonded to highly electronegative atoms like 4-coordinate As and larger (1.67Å) when bonded to a considerably less electronegative atoms like 4-coordinate Li but is smaller than Shannon&#x27;s (1.70Å) crystal radius and Pauling&#x27;s ionic crystal radius (1.84Å).","abstract_has_math":false,"creators":["Bartelmehs, Kurt Lane"],"institution":"Virginia Polytechnic Institute and State University","degree_name":"M.S.","degree_level":"masters","degree_discipline":"Geological Sciences","degree_department":"Geological Sciences","school":null,"contributors":[],"advisors":[],"committee_chairs":[],"committee_members":[],"year":1987,"date_issued":"1987","date_published":"1987","updated_at":"2026-07-22T22:20:43Z","subjects":[],"languages":["en_US"],"rights":["In Copyright"],"rights_urls":["http://rightsstatements.org/vocab/InC/1.0/"],"identifier_entries":[]},"links":{"outbound_url":"http://hdl.handle.net/10919/91160","outbound_label":"Handle","outbound_source":"dc:identifier.uri"},"metadata_groups":[{"id":"people","label":"People","entries":[{"key":"dc:contributor.department","label":"Department","values":["Geological Sciences"]},{"key":"dc:creator","label":"Author","values":["Bartelmehs, Kurt Lane"]}]},{"id":"academic_context","label":"Academic Context","entries":[{"key":"dc:date.accessioned","label":"Dc Date Accessioned","values":["2019-07-03T20:34:05Z"]},{"key":"dc:date.available","label":"Dc Date Available","values":["2019-07-03T20:34:05Z"]},{"key":"dc:date.issued","label":"Date","values":["1987"]},{"key":"dc:publisher","label":"Institution","values":["Virginia Polytechnic Institute and State University"]},{"key":"dc:type","label":"Dc Type","values":["Thesis"]},{"key":"dc:type.dcmitype","label":"Dc Type Dcmitype","values":["Text"]},{"key":"thesis:degree_discipline","label":"Discipline","values":["Geological Sciences"]},{"key":"thesis:degree_level","label":"Degree Level","values":["masters"]},{"key":"thesis:degree_name","label":"Degree Name","values":["M.S."]},{"key":"thesis:institution_name","label":"Thesis Institution Name","values":["Virginia Polytechnic Institute and State University"]}]},{"id":"language_rights","label":"Language and Rights","entries":[{"key":"dc:language.iso","label":"Language (ISO)","values":["en_US"]},{"key":"dc:rights","label":"Dc Rights","values":["In Copyright"]},{"key":"dc:rights.uri","label":"Rights URI","values":["http://rightsstatements.org/vocab/InC/1.0/"]}]},{"id":"identifiers","label":"Identifiers","entries":[{"key":"dc:identifier.uri","label":"Identifier URI","values":["http://hdl.handle.net/10919/91160"]}]},{"id":"additional","label":"Additional Metadata","entries":[{"key":"dc:description.abstract","label":"Abstract","values":["Molecular orbital calculations on 18 hydrosulfide molecules containing selected main group X-cations yield minimum energy bond lengths, R<sub>t</sub>(XS), that reproduce those observed in chemically similar sulfide crystals. A least-squares analysis shows that R<sub>t</sub>(XS) can be estimated by the equation R = l.83(s/r)<sup>-0.21</sup>, where s is the Pauling bond strength and r is the row number of the X-cation in the periodic table, with 98% of the variation of R<sub>t</sub>(XS) being explained in terms of a linear dependence on R. In addition, R serves to rank observed XS bond lengths in sulfide crystals for main group X-cations for rows 1 through 5 of the periodic table to within 0.12Å on average, with R accounting for 96% of the variation in the observed bond lengths. Bonded radii obtained from electron density maps calculated for the molecules show that the radii of both the X-cations and S atom increase with R<sub>t</sub>(XS). A similar trend has been found to hold for the bonded radii and the R<sub>t</sub>(XO) bond lengths calculated for hydroxyacid molecules (Finger and Gibbs 1985). The radius of S is smaller (1.16Å) when bonded to highly electronegative atoms like 4-coordinate As and larger (1.67Å) when bonded to a considerably less electronegative atoms like 4-coordinate Li but is smaller than Shannon's (1.70Å) crystal radius and Pauling's ionic crystal radius (1.84Å)."]},{"key":"dc:description.degree","label":"Dc Description Degree","values":["M.S."]},{"key":"dc:format.mimetype","label":"Dc Format Mimetype","values":["application/pdf"]},{"key":"dc:title","label":"Title","values":["Bond length and bonded radii variations in sulfide molecules and crystals containing main group elements"]}]}],"canonical_facts":{"dc:contributor.department":["Geological Sciences"],"dc:creator":["Bartelmehs, Kurt Lane"],"dc:date.accessioned":["2019-07-03T20:34:05Z"],"dc:date.available":["2019-07-03T20:34:05Z"],"dc:date.issued":["1987"],"dc:description.abstract":["Molecular orbital calculations on 18 hydrosulfide molecules containing selected main group X-cations yield minimum energy bond lengths, R<sub>t</sub>(XS), that reproduce those observed in chemically similar sulfide crystals. A least-squares analysis shows that R<sub>t</sub>(XS) can be estimated by the equation R = l.83(s/r)<sup>-0.21</sup>, where s is the Pauling bond strength and r is the row number of the X-cation in the periodic table, with 98% of the variation of R<sub>t</sub>(XS) being explained in terms of a linear dependence on R. In addition, R serves to rank observed XS bond lengths in sulfide crystals for main group X-cations for rows 1 through 5 of the periodic table to within 0.12Å on average, with R accounting for 96% of the variation in the observed bond lengths. Bonded radii obtained from electron density maps calculated for the molecules show that the radii of both the X-cations and S atom increase with R<sub>t</sub>(XS). A similar trend has been found to hold for the bonded radii and the R<sub>t</sub>(XO) bond lengths calculated for hydroxyacid molecules (Finger and Gibbs 1985). The radius of S is smaller (1.16Å) when bonded to highly electronegative atoms like 4-coordinate As and larger (1.67Å) when bonded to a considerably less electronegative atoms like 4-coordinate Li but is smaller than Shannon's (1.70Å) crystal radius and Pauling's ionic crystal radius (1.84Å)."],"dc:description.degree":["M.S."],"dc:format.mimetype":["application/pdf"],"dc:identifier.uri":["http://hdl.handle.net/10919/91160"],"dc:language.iso":["en_US"],"dc:publisher":["Virginia Polytechnic Institute and State University"],"dc:rights":["In Copyright"],"dc:rights.uri":["http://rightsstatements.org/vocab/InC/1.0/"],"dc:title":["Bond length and bonded radii variations in sulfide molecules and crystals containing main group elements"],"dc:type":["Thesis"],"dc:type.dcmitype":["Text"],"thesis:degree_discipline":["Geological Sciences"],"thesis:degree_level":["masters"],"thesis:degree_name":["M.S."],"thesis:institution_name":["Virginia Polytechnic Institute and State University"]},"updated_at":"2026-07-22T22:20:43Z"}