TY - JOUR

T1 - Relationship Between the Metallicity Index and Other Topological Characteristics of Chemical Bonding

AU - Afaunov, R. E.

AU - Mirzaeva, I. V.

AU - Kozlova, S. G.

N1 - The work was supported by the Ministry of Science and Higher Education of the Russian Federation, project No. 121031700313-8.

PY - 2024/10

Y1 - 2024/10

N2 - Abstract: 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 (ELFBCP = 1) is achieved at. It is shown that calculated values should not exist in a range. The values are calculated and analyzed for some simple molecules and crystals.

AB - Abstract: 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 (ELFBCP = 1) is achieved at. It is shown that calculated values should not exist in a range. The values are calculated and analyzed for some simple molecules and crystals.

KW - ELF

KW - QTAIM

KW - electron localization

KW - metallicity index

UR - https://www.scopus.com/record/display.uri?eid=2-s2.0-85209807350&origin=inward&txGid=6ad67f0eab8e04cb104c42f95b536a4b

UR - https://www.mendeley.com/catalogue/998567ee-9d76-3250-99d1-7ceae7190be3/

U2 - 10.1134/S0022476624100032

DO - 10.1134/S0022476624100032

M3 - Article

VL - 65

SP - 1903

EP - 1913

JO - Journal of Structural Chemistry

JF - Journal of Structural Chemistry

SN - 0022-4766

IS - 10

ER -