Please use this identifier to cite or link to this item: https://doi.org/10.2298/JSC0702159L
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dc.titleRelationship and discrepancies between the Extended-Rydberg and the Generalized Buckingham potential energy functions
dc.contributor.authorLim, T.-C.
dc.date.accessioned2014-11-28T06:33:49Z
dc.date.available2014-11-28T06:33:49Z
dc.date.issued2007
dc.identifier.citationLim, T.-C. (2007). Relationship and discrepancies between the Extended-Rydberg and the Generalized Buckingham potential energy functions. Journal of the Serbian Chemical Society 72 (2) : 159-164. ScholarBank@NUS Repository. https://doi.org/10.2298/JSC0702159L
dc.identifier.issn03525139
dc.identifier.urihttp://scholarbank.nus.edu.sg/handle/10635/112642
dc.description.abstractThis paper relates the interatomic energy according to the Exdended-Rydberg and the Generalized Buckingham potential functions by applying a Maclaurin series expansion on the latter and thereafter comparing it with the former. In so doing, the plotted curves of these two functions not only show equal curvature at the equilibrium state, but also reveal a discrepancy for the finite distortion. It is shown that, when equated at equilibrium, the Generalized Buckingham gives a lower energy in comparison to the Extended-Rydberg at finite bond compression and stretching. However, the energy difference diminishes when the interatomic distance exceeds twice that at equilibrium. Due to such discrepancies upon comparative normalization, it would be beneficial for computational chemists to select the appropriate potential function for the purpose of conservative molecular modeling.
dc.description.urihttp://libproxy1.nus.edu.sg/login?url=http://dx.doi.org/10.2298/JSC0702159L
dc.sourceScopus
dc.subjectExtended-Rydberg
dc.subjectGeneralized Buckingham
dc.subjectInteratomic energy
dc.subjectMaclaurin series
dc.subjectPotential functions
dc.typeArticle
dc.contributor.departmentNUS NANOSCIENCE & NANOTECH INITIATIVE
dc.description.doi10.2298/JSC0702159L
dc.description.sourcetitleJournal of the Serbian Chemical Society
dc.description.volume72
dc.description.issue2
dc.description.page159-164
dc.identifier.isiut000245323500009
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