title: A novel method for the calculation of bond stretching force constants of diatomic molecules.
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 (η(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.
authors.affiliation: Cumhuriyet University, Science Faculty, Department of Chemistry, 58140 Sivas/Turkey. Electronic address: savaskaya@cumhuriyet.edu.tr.
authors.forename: Savaş
authors.initials: S
authors.lastname: Kaya
authors.affiliation: Cumhuriyet University, Science Faculty, Department of Chemistry, 58140 Sivas/Turkey.
authors.forename: Cemal
authors.initials: C
authors.lastname: Kaya
authors.affiliation: Centre of Research Excellence in Corrosion, Research Institute, King Fahd University of Petroleum and Minerals, Dhahran 31261, Saudi Arabia.
authors.forename: I B
authors.initials: IB
authors.lastname: Obot
authors.affiliation: Department of Basic Science & Humanities/Chemistry, Techno India-Balurghat (formally Techno Global-Balurghat), Balurghat 733103, India.
authors.forename: Nazmul
authors.initials: N
authors.lastname: Islam
keywords: A new molecular hardness equation; Bond force constant; Bond length; Chemical hardness; DFT