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Prediction of vertical ionization energies: A test of the MNDO-PM3 method

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dc.contributor.authorCebe, Emine
dc.contributor.buuauthorCebe, Emine
dc.contributor.departmentFen-Edebiyat Fakültesi
dc.contributor.departmentFizik Bölümü
dc.contributor.scopusid6507086637
dc.date.accessioned2025-05-13T14:31:59Z
dc.date.issued1997-01-01
dc.description.abstractThe semiempirical molecular orbital MNDO-PM3 method has been used to calculate the ionization energies for 16 molecules. Comparison of these results with experimental as well as semiempirical data indicates that agreement with experiment is improved with the PM3 calculations. In most cases for the present molecules, the general experimental trends are well reproduced.
dc.identifier.doi10.55730/1300-0101.2350
dc.identifier.endpage597
dc.identifier.issn1300-0101
dc.identifier.issue4
dc.identifier.scopus2-s2.0-3342980571
dc.identifier.startpage584
dc.identifier.urihttps://hdl.handle.net/11452/52986
dc.identifier.volume21
dc.indexed.scopusScopus
dc.language.isoen
dc.publisherTUBITAK
dc.relation.journalTurkish Journal of Physics
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectMNDO-PM3
dc.subjectIonization potential
dc.subjectCalculation of vertical ionization potentials
dc.subject.scopusDensity Functional Theory; Hydrogen Bond; Argon
dc.titlePrediction of vertical ionization energies: A test of the MNDO-PM3 method
dc.typeArticle
dspace.entity.typePublication
local.contributor.departmentFen-Edebiyat Fakültesi/Fizik Bölümü
local.indexed.atScopus

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