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Domain-averaged Fermi holes – a new means of visualization of chemical bonds. Bonding in hypervalent molecules
Тип публикации: Journal Article
Дата публикации: 2001-04-04
scimago Q3
wos Q4
БС3
SJR: 0.298
CiteScore: 2.8
Impact factor: 1.5
ISSN: 1432881X, 14322234
Physical and Theoretical Chemistry
Краткое описание
Abstract. The nature of bonding in several hypervalent molecules was analyzed at the ab initio SCF level using the recently proposed methodology based on the analysis of domain-averaged Fermi holes. The results of the analysis demonstrate that, for sufficiently flexible basis sets, the expansion of the valence shell does indeed take place for second row central atoms in PF5, SF4, and SF6. On the other hand, no such expansion was observed for the first row N atom in NF5.
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Ponec R., Roithová J. Domain-averaged Fermi holes – a new means of visualization of chemical bonds. Bonding in hypervalent molecules // Theoretical Chemistry Accounts. 2001. Vol. 105. No. 4-5. pp. 383-392.
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Ponec R., Roithová J. Domain-averaged Fermi holes – a new means of visualization of chemical bonds. Bonding in hypervalent molecules // Theoretical Chemistry Accounts. 2001. Vol. 105. No. 4-5. pp. 383-392.
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TY - JOUR
DO - 10.1007/s002140000235
UR - https://doi.org/10.1007/s002140000235
TI - Domain-averaged Fermi holes – a new means of visualization of chemical bonds. Bonding in hypervalent molecules
T2 - Theoretical Chemistry Accounts
AU - Ponec, R
AU - Roithová, J
PY - 2001
DA - 2001/04/04
PB - Springer Nature
SP - 383-392
IS - 4-5
VL - 105
SN - 1432-881X
SN - 1432-2234
ER -
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@article{2001_Ponec,
author = {R Ponec and J Roithová},
title = {Domain-averaged Fermi holes – a new means of visualization of chemical bonds. Bonding in hypervalent molecules},
journal = {Theoretical Chemistry Accounts},
year = {2001},
volume = {105},
publisher = {Springer Nature},
month = {apr},
url = {https://doi.org/10.1007/s002140000235},
number = {4-5},
pages = {383--392},
doi = {10.1007/s002140000235}
}
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MLA
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Ponec, R., and J Roithová. “Domain-averaged Fermi holes – a new means of visualization of chemical bonds. Bonding in hypervalent molecules.” Theoretical Chemistry Accounts, vol. 105, no. 4-5, Apr. 2001, pp. 383-392. https://doi.org/10.1007/s002140000235.