Characterization of Elementary Chemical Processes by Catastrophe Theory
Publication type: Journal Article
Publication date: 1997-09-01
scimago Q2
wos Q2
SJR: 0.634
CiteScore: 4.8
Impact factor: 2.8
ISSN: 10895639, 15205215
Physical and Theoretical Chemistry
Abstract
The topological analysis of the electron localization function (ELF) provides a convenient theoretical framework to characterize chemical bonds. This method does not rely on the particular approximations that are made in actual quantum chemical calculations of the electronic structure. In principle, it can be applied to exact wave functions as well as to experimental electron densities. Introduction of a control space, such as a set of reaction pathways, allows extension of the analysis to chemical reactions. The study of the bifurcations occurring during such processes is of particular interest for their classification and their qualitative description. This is achieved with the help of Rene Thom's catastrophe theory. The following examples are discussed: the ammonia inversion, the breaking of the ethane C−C bond, and the breaking of the dative bond in NH3BH3. The types of catastrophe and their unfolding have been determined for each of these processes. As by-products, nonempirical definitions of covale...
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403
Total citations:
403
Citations from 2025:
42
(10.43%)
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GOST
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Krokidis X., Noury S., Silvi B. Characterization of Elementary Chemical Processes by Catastrophe Theory // Journal of Physical Chemistry A. 1997. Vol. 101. No. 39. pp. 7277-7282.
GOST all authors (up to 50)
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Krokidis X., Noury S., Silvi B. Characterization of Elementary Chemical Processes by Catastrophe Theory // Journal of Physical Chemistry A. 1997. Vol. 101. No. 39. pp. 7277-7282.
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RIS
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TY - JOUR
DO - 10.1021/jp9711508
UR - https://doi.org/10.1021/jp9711508
TI - Characterization of Elementary Chemical Processes by Catastrophe Theory
T2 - Journal of Physical Chemistry A
AU - Krokidis, Xénophon
AU - Noury, Stéphane
AU - Silvi, Bernard
PY - 1997
DA - 1997/09/01
PB - American Chemical Society (ACS)
SP - 7277-7282
IS - 39
VL - 101
SN - 1089-5639
SN - 1520-5215
ER -
Cite this
BibTex (up to 50 authors)
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@article{1997_Krokidis,
author = {Xénophon Krokidis and Stéphane Noury and Bernard Silvi},
title = {Characterization of Elementary Chemical Processes by Catastrophe Theory},
journal = {Journal of Physical Chemistry A},
year = {1997},
volume = {101},
publisher = {American Chemical Society (ACS)},
month = {sep},
url = {https://doi.org/10.1021/jp9711508},
number = {39},
pages = {7277--7282},
doi = {10.1021/jp9711508}
}
Cite this
MLA
Copy
Krokidis, Xénophon, et al. “Characterization of Elementary Chemical Processes by Catastrophe Theory.” Journal of Physical Chemistry A, vol. 101, no. 39, Sep. 1997, pp. 7277-7282. https://doi.org/10.1021/jp9711508.