Relationship Between the Metallicity Index and Other Topological Characteristics of Chemical Bonding

Relationship Between the Metallicity Index and Other Topological Characteristics of Chemical Bonding Научная публикация

Журнал

Journal of Structural Chemistry
ISSN: 1573-8779 , E-ISSN: 0022-4766

Вых. Данные

Год: 2024, Том: 65, Номер: 10, Страницы: 1903–1913 Страниц : DOI: 10.1134/S0022476624100032

Ключевые слова

QTAIM, ELF, metallicity index, electron localization

Авторы

Afaunov R.E ^1,2 , Mirzaeva I.V. ¹ , Kozlova S.G. ¹

Организации

1	Nikolaev Institute of Inorganic Chemistry, Siberian Branch, Russian Academy of Sciences, Novosibirsk, Russia
2	Novosibirsk State University, Novosibirsk, Russia

Expressions are derived for the relationship between the metallicity index m with the ratio of the absolute value of the potential electron energy density (V) to the kinetic energy density (G) at the bond critical point (BCP) using the quantum theory of atoms in molecules (QTAIM) and the electron localization function (ELF) value at the BCP. It is found that the ELF maximum (ELF^{BCP} = 1) is achieved at ξ_m^{BCP} = -4. It is shown that calculated ξ_m^{BCP} values should not exist in a range -4< ξ_m^{BCP}<-1. The ξ_m^{BCP} values are calculated and analyzed for some simple molecules and crystals.

Afaunov R.E. , Mirzaeva I.V. , Kozlova S.G.
Relationship Between the Metallicity Index and Other Topological Characteristics of Chemical Bonding
Journal of Structural Chemistry. 2024. V.65. N10. P.1903–1913. DOI: 10.1134/S0022476624100032 OpenAlex

Афаунов Р.Э. , Мирзаева И.В. , Козлова С.Г.
Cвязь индекса металличности с другими топологическими характеристиками химической связи
Журнал структурной химии. 2024. Т.65. №10. 133021 :1-4. DOI: 10.26902/jsc_id133021 РИНЦ OpenAlex

Поступила в редакцию:	6 мар. 2024 г.
Принята к публикации:	21 мая 2024 г.
Опубликована в печати:	11 нояб. 2024 г.
Опубликована online:	11 нояб. 2024 г.

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