dc.contributor.author | Kaya, Savas | |
dc.contributor.author | Kaya, Cemal | |
dc.contributor.author | Obot, I. B. | |
dc.contributor.author | Islam, Nazmul | |
dc.date.accessioned | 2019-07-27T12:10:23Z | |
dc.date.accessioned | 2019-07-28T09:46:01Z | |
dc.date.available | 2019-07-27T12:10:23Z | |
dc.date.available | 2019-07-28T09:46:01Z | |
dc.date.issued | 2016 | |
dc.identifier.issn | 1386-1425 | |
dc.identifier.uri | https://dx.doi.org/10.1016/j.saa.2015.10.030 | |
dc.identifier.uri | https://hdl.handle.net/20.500.12418/7446 | |
dc.description | WOS: 000366071200016 | en_US |
dc.description | PubMed ID: 26519917 | en_US |
dc.description.abstract | Chemical 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.language.iso | eng | en_US |
dc.publisher | PERGAMON-ELSEVIER SCIENCE LTD | en_US |
dc.relation.isversionof | 10.1016/j.saa.2015.10.030 | en_US |
dc.rights | info:eu-repo/semantics/closedAccess | en_US |
dc.subject | Chemical hardness | en_US |
dc.subject | Bond length | en_US |
dc.subject | Bond force constant | en_US |
dc.subject | DFT | en_US |
dc.subject | A new molecular hardness equation | en_US |
dc.title | A novel method for the calculation of bond stretching force constants of diatomic molecules | en_US |
dc.type | article | en_US |
dc.relation.journal | SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY | en_US |
dc.contributor.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, India | en_US |
dc.identifier.volume | 154 | en_US |
dc.identifier.endpage | 107 | en_US |
dc.identifier.startpage | 103 | en_US |
dc.relation.publicationcategory | Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı | en_US |