Open Access
Bonded-atom fragments for describing molecular charge densities
Тип публикации: Journal Article
Дата публикации: 1977-01-01
scimago Q3
wos Q4
БС3
SJR: 0.298
CiteScore: 2.8
Impact factor: 1.5
ISSN: 1432881X, 14322234
Physical and Theoretical Chemistry
Chiropractics
Краткое описание
For quantitative description of a molecular charge distribution it is convenient to dissect the molecule into well-defined atomic fragments. A general and natural choice is to share the charge density at each point among the several atoms in proportion to their free-atom densities at the corresponding distances from the nuclei. This prescription yields well-localized bonded-atom distributions each of which closely resembles the molecular density in its vicinity. Integration of the atomic deformation densities — bonded minus free atoms — defines net atomic charges and multipole moments which concisely summarize the molecular charge reorganization. They permit calculation of the external electrostatic potential and of the interaction energy between molecules or between parts of the same molecule. Sample results for several molecules indicate a high transferability of net atomic charges and moments.
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Hirshfeld F. L. Bonded-atom fragments for describing molecular charge densities // Theoretical Chemistry Accounts. 1977. Vol. 44. No. 2. pp. 129-138.
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Hirshfeld F. L. Bonded-atom fragments for describing molecular charge densities // Theoretical Chemistry Accounts. 1977. Vol. 44. No. 2. pp. 129-138.
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TY - JOUR
DO - 10.1007/BF00549096
UR - https://doi.org/10.1007/BF00549096
TI - Bonded-atom fragments for describing molecular charge densities
T2 - Theoretical Chemistry Accounts
AU - Hirshfeld, F. L.
PY - 1977
DA - 1977/01/01
PB - Springer Nature
SP - 129-138
IS - 2
VL - 44
SN - 1432-881X
SN - 1432-2234
ER -
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@article{1977_Hirshfeld,
author = {F. L. Hirshfeld},
title = {Bonded-atom fragments for describing molecular charge densities},
journal = {Theoretical Chemistry Accounts},
year = {1977},
volume = {44},
publisher = {Springer Nature},
month = {jan},
url = {https://doi.org/10.1007/BF00549096},
number = {2},
pages = {129--138},
doi = {10.1007/BF00549096}
}
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MLA
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Hirshfeld, F. L.. “Bonded-atom fragments for describing molecular charge densities.” Theoretical Chemistry Accounts, vol. 44, no. 2, Jan. 1977, pp. 129-138. https://doi.org/10.1007/BF00549096.