一种计算双原子分子键伸缩力常数的新方法。

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

作者信息

Kaya Savaş, Kaya Cemal, Obot I B, Islam Nazmul

机构信息

Cumhuriyet University, Science Faculty, Department of Chemistry, 58140 Sivas/Turkey.

出版信息

Spectrochim Acta A Mol Biomol Spectrosc. 2016 Feb 5;154:103-107. doi: 10.1016/j.saa.2015.10.030. Epub 2015 Oct 24.

DOI:10.1016/j.saa.2015.10.030

PMID:26519917

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.

摘要

化学硬度是化学物种的化学反应性描述符之一，这一概念从密度泛函理论（DFT）的发展中受益匪浅。在本报告中，我们使用最近推导的一个新的分子硬度（η(M)）方程计算了大约五十个双原子分子的化学硬度值。然后，研究了上述包含氢化物、卤化物、氧化物和硫化物的双原子分子的力常数（k）与化学硬度之间的相关性。因此，发现了一种可以用化学硬度与键伸缩力常数之间的简单方程表示的关系。