A novel method for the calculation of bond stretching force constants of diatomic molecules

Basit Öğe Kaydı
dc.contributor.authorKaya, Savas
dc.contributor.authorKaya, Cemal
dc.contributor.authorObot, I. B.
dc.contributor.authorIslam, Nazmul
dc.date.accessioned2019-07-27T12:10:23Z
dc.date.accessioned2019-07-28T09:46:01Z
dc.date.available2019-07-27T12:10:23Z
dc.date.available2019-07-28T09:46:01Z
dc.date.issued2016
dc.department[Kaya, Savas] Cumhuriyet Univ, Fac Sci, Dept Chem, TR-58140 Sivas, Turkey -- [Obot, I. B.] King Fahd Univ Petr & Minerals, Res Inst, Ctr Res Excellence Corros, Dhahran 31261, Saudi Arabia -- [Islam, Nazmul] Techno India Balurghat, Dept Basic Sci & Humanities Chem, Balurghat 733103, Indiaen_US
dc.description.abstractChemical hardness is one of the chemical reactivity descriptors of chemical species and this concept has widely benefited from the development of Density Functional Theory (DFT). In the present report, chemical hardness values for approximately fifty diatomic molecules have been calculated using a new molecular hardness (eta(M)) equation derived by us in recent times. Then, correlation between force constant (k) and chemical hardness for the above mentioned diatomic molecules that situate hydrides, halides, oxides and sulfides among them has been investigated. Consequently, a relation that can be presented by a simple equation between chemical hardness with bond stretching force constants has,been found. (C) 2015 Elsevier B.V. All rights reserved.en_US
dc.identifier.doi10.1016/j.saa.2015.10.030en_US
dc.identifier.endpage107en_US
dc.identifier.issn1386-1425
dc.identifier.pmid26519917en_US
dc.identifier.scopus2-s2.0-84946118367en_US
dc.identifier.scopusqualityQ2
dc.identifier.startpage103en_US
dc.identifier.urihttps://dx.doi.org/10.1016/j.saa.2015.10.030
dc.identifier.urihttps://hdl.handle.net/20.500.12418/7446
dc.identifier.volume154en_US
dc.identifier.wosWOS:000366071200016en_US
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.indekslendigikaynakPubMeden_US
dc.language.isoenen_US
dc.publisherPERGAMON-ELSEVIER SCIENCE LTDen_US
dc.relation.ispartofSPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPYen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectChemical hardnessen_US
dc.subjectBond lengthen_US
dc.subjectBond force constanten_US
dc.subjectDFTen_US
dc.subjectA new molecular hardness equationen_US
dc.titleA novel method for the calculation of bond stretching force constants of diatomic moleculesen_US
dc.typeArticleen_US

Dosyalar

Koleksiyon

WoS İndeksli Yayınlar Koleksiyonu
PubMed İndeksli Yayınlar Koleksyonu
Scopus İndeksli Yayınlar Koleksiyonu