Stretching and Breaking of Chemical Bonds, Correlation of Electrons, and Radical Properties of Covalent Species

Chemical bonds are considered in light of correlation of valence electrons that is strengthened when the bond is dissociated. In the framework of the unrestricted Hartree-Fock single-reference version of the configuration interaction theory, effectively unpaired electrons lay the foundation of the electron correlation measure in terms of total number of the electrons ND (molecular chemical susceptibility). ND(. R) graphs and their singularities with respect to the interatomic distance R allow presenting a quantitative description of stretching and breaking of chemical bonds. The approach validity is demonstrated on a large number of bonds of different order and chemical composition. © 2015 Elsevier Inc.

Авторы
Редакторы
-
Издательство
Academic Press Inc.
Номер выпуска
-
Язык
Английский
Страницы
111-161
Статус
Опубликовано
Подразделение
-
Номер
-
Том
70
Год
2015
Организации
  • 1 Department of Theoretical Physics and Mechanics, Peoples' Friendship University of Russia, Moscow, Russian Federation
Ключевые слова
Chemical bond; Chemical bond breaking; Chemical bond stretching; Covalent bond; Effectively unpaired electrons; Electron correlation; Molecular chemical susceptibility
Дата создания
19.10.2018
Дата изменения
19.10.2018
Постоянная ссылка
https://repository.rudn.ru/ru/records/article/record/4638/