Topological complexity of potential surfaces and application to C2H2 molecule

Abstract : In this work, we search for the "simplest" complete surfaces of systems with three and four atoms, i.e. the minimal sets of critical points with their index, which are topologically consistent in the whole configuration space. Then we show the smallest change in the A2B2 system by requiring at least one stable "acetylene" configuration and one stable "vinylidene" configuration, like on the C2H2 surface. Finally, we give complete sets of minima, saddle points and maxima obtained for C2H2 with analytical potentials proposed in the literature and with a semi-empirical method at the CAS-CI level. © 1994 Springer-Verlag.
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Theoretica Chimica Acta, 1994, 88 (4), pp.285-298. 〈10.1007/BF01113452〉
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Soumis le : mercredi 4 octobre 2017 - 19:07:55
Dernière modification le : jeudi 11 janvier 2018 - 06:28:13

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Michel Rérat, D. Liotard, J.M. Robine. Topological complexity of potential surfaces and application to C2H2 molecule. Theoretica Chimica Acta, 1994, 88 (4), pp.285-298. 〈10.1007/BF01113452〉. 〈hal-01610624〉

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