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

Savaş Kaya; Cemal Kaya; I. B. Obot; Nazmul Islam

doi:10.1016/j.saa.2015.10.030

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

Savaş Kaya^*, Cemal Kaya, I. B. Obot, Nazmul Islam

^*Corresponding author for this work

Interdisciplinary Research Center for Advanced Materials

Research output: Contribution to journal › Article › peer-review

15 Scopus citations

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.

Original language	English
Pages (from-to)	103-107
Number of pages	5
Journal	Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Volume	154
DOIs	https://doi.org/10.1016/j.saa.2015.10.030
State	Published - 5 Feb 2016

Bibliographical note

Publisher Copyright:
© 2015 Elsevier B.V. All rights reserved.

Keywords

A new molecular hardness equation
Bond force constant
Bond length
Chemical hardness
DFT

ASJC Scopus subject areas

Analytical Chemistry
Atomic and Molecular Physics, and Optics
Instrumentation
Spectroscopy

Access to Document

10.1016/j.saa.2015.10.030

Cite this

@article{1ffe147c3dae4b1ba3e93bbf4921b590,

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 (ηM) 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.",

keywords = "A new molecular hardness equation, Bond force constant, Bond length, Chemical hardness, DFT",

author = "Sava{\c s} Kaya and Cemal Kaya and Obot, {I. B.} and Nazmul Islam",

year = "2016",

month = feb,

day = "5",

doi = "10.1016/j.saa.2015.10.030",

language = "English",

volume = "154",

pages = "103--107",

journal = "Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy",

issn = "1386-1425",

publisher = "Elsevier B.V.",

}

TY - JOUR

T1 - A novel method for the calculation of bond stretching force constants of diatomic molecules

AU - Kaya, Savaş

AU - Kaya, Cemal

AU - Obot, I. B.

AU - Islam, Nazmul

PY - 2016/2/5

Y1 - 2016/2/5

N2 - 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 (ηM) 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.

AB - 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 (ηM) 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.

KW - A new molecular hardness equation

KW - Bond force constant

KW - Bond length

KW - Chemical hardness

KW - DFT

UR - http://www.scopus.com/inward/record.url?scp=84946118367&partnerID=8YFLogxK

U2 - 10.1016/j.saa.2015.10.030

DO - 10.1016/j.saa.2015.10.030

M3 - Article

AN - SCOPUS:84946118367

SN - 1386-1425

VL - 154

SP - 103

EP - 107

JO - Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

JF - Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

ER -

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

Abstract

Bibliographical note

Keywords

ASJC Scopus subject areas

Access to Document

Fingerprint

Cite this