A new population analysis based on atomic polar tensors
Publication type: Journal Article
Publication date: 1989-10-01
scimago Q1
wos Q1
SJR: 5.554
CiteScore: 22.5
Impact factor: 15.6
ISSN: 00027863, 15205126
General Chemistry
Catalysis
Biochemistry
Colloid and Surface Chemistry
Abstract
A new population analysis which provides values of atomic charges in molecules is proposed. The atomic charge is related to trace of the corresponding atomic polar tensor (tensor of the derivatives of dipole moment with respect to atomic Cartesian coordinates). The resulting electron populations do not require any direct reference to the basis set used, and they can be calculated for both HF and correlated wave functions. The charges are computed for several molecules and compared with the results of Mulliken population analysis.
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Metrics
689
Total citations:
689
Citations from 2025:
20
(2.91%)
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GOST
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Cioslowski J. A new population analysis based on atomic polar tensors // Journal of the American Chemical Society. 1989. Vol. 111. No. 22. pp. 8333-8336.
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Cioslowski J. A new population analysis based on atomic polar tensors // Journal of the American Chemical Society. 1989. Vol. 111. No. 22. pp. 8333-8336.
Cite this
RIS
Copy
TY - JOUR
DO - 10.1021/ja00204a001
UR - https://doi.org/10.1021/ja00204a001
TI - A new population analysis based on atomic polar tensors
T2 - Journal of the American Chemical Society
AU - Cioslowski, J.
PY - 1989
DA - 1989/10/01
PB - American Chemical Society (ACS)
SP - 8333-8336
IS - 22
VL - 111
SN - 0002-7863
SN - 1520-5126
ER -
Cite this
BibTex (up to 50 authors)
Copy
@article{1989_Cioslowski,
author = {J. Cioslowski},
title = {A new population analysis based on atomic polar tensors},
journal = {Journal of the American Chemical Society},
year = {1989},
volume = {111},
publisher = {American Chemical Society (ACS)},
month = {oct},
url = {https://doi.org/10.1021/ja00204a001},
number = {22},
pages = {8333--8336},
doi = {10.1021/ja00204a001}
}
Cite this
MLA
Copy
Cioslowski, J.. “A new population analysis based on atomic polar tensors.” Journal of the American Chemical Society, vol. 111, no. 22, Oct. 1989, pp. 8333-8336. https://doi.org/10.1021/ja00204a001.