Springer Nature
Russian Chemical Bulletin
,  volume 73 ,  issue 1 ,  pages 110-116

Electron population of Bader’s interatomic surfaces: relevance of estimates based on the electron density function values at critical points

Publication type: Journal Article
Publication date: 2024-01-01
Springer Nature
scimago Q3
SJR: 0.305
CiteScore: 2.8
Impact factor: —
ISSN: 10665285, 15739171
General Chemistry
Abstract
The possibility to estimate the electron population of Bader’s interatomic surfaces using the electron density function values at the (3, −1) critical points is discussed taking the results of quantum chemical calculations of three model sets of isolated atomic aggregates as examples. A relevant method based on the approximation of normal distribution of the electron density over the interatomic surface is proposed and verified. The range of applicability of this approximation is considered using the results of calculations for a new model set.
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Ananyev I. V. et al. Electron population of Bader’s interatomic surfaces: relevance of estimates based on the electron density function values at critical points // Russian Chemical Bulletin. 2024. Vol. 73. No. 1. pp. 110-116.
GOST all authors (up to 50) Copy
Ananyev I. V., Fershtat L. L. Electron population of Bader’s interatomic surfaces: relevance of estimates based on the electron density function values at critical points // Russian Chemical Bulletin. 2024. Vol. 73. No. 1. pp. 110-116.
RIS |
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RIS Copy
TY - JOUR
DO - 10.1007/s11172-024-4122-0
UR - https://link.springer.com/10.1007/s11172-024-4122-0
TI - Electron population of Bader’s interatomic surfaces: relevance of estimates based on the electron density function values at critical points
T2 - Russian Chemical Bulletin
AU - Ananyev, I V
AU - Fershtat, L L
PY - 2024
DA - 2024/01/01
PB - Springer Nature
SP - 110-116
IS - 1
VL - 73
SN - 1066-5285
SN - 1573-9171
ER -
BibTex |
Cite this
BibTex (up to 50 authors) Copy
@article{2024_Ananyev,
author = {I V Ananyev and L L Fershtat},
title = {Electron population of Bader’s interatomic surfaces: relevance of estimates based on the electron density function values at critical points},
journal = {Russian Chemical Bulletin},
year = {2024},
volume = {73},
publisher = {Springer Nature},
month = {jan},
url = {https://link.springer.com/10.1007/s11172-024-4122-0},
number = {1},
pages = {110--116},
doi = {10.1007/s11172-024-4122-0}
}
MLA
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MLA Copy
Ananyev, I. V., et al. “Electron population of Bader’s interatomic surfaces: relevance of estimates based on the electron density function values at critical points.” Russian Chemical Bulletin, vol. 73, no. 1, Jan. 2024, pp. 110-116. https://link.springer.com/10.1007/s11172-024-4122-0.