Revealing roaming on the double Morse potential energy surface with Lagrangian descriptors
نویسندگان
چکیده
منابع مشابه
A New Modification of Morse Potential Energy Function
Interaction of meso — tetrakis (p-sulphonato phenyl) porphyrin (hereafter abbreviated to TSPP)with Na+ has been examined using HF level of theory with 6-31G* basis set. Counterpoise (CP)correction has been used to show the extent of the basis set superposition error (BSSE) on thepotential energy curves. The numbers of Na+ have a significant effect on the calculated potentialenergy curve (includ...
متن کاملa new modification of morse potential energy function
interaction of meso — tetrakis (p-sulphonato phenyl) porphyrin (hereafter abbreviated to tspp)with na+ has been examined using hf level of theory with 6-31g* basis set. counterpoise (cp)correction has been used to show the extent of the basis set superposition error (bsse) on thepotential energy curves. the numbers of na+ have a significant effect on the calculated potentialenergy curve (includ...
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Using ab initio unrestricted Hartree−Fock, restricted open-shell Hartree−Fock, and fourth-order perturbation theory methods, 13 minima on the Si2CH4+ potential energy surface have been calculated including ion−molecule complexes, Si−H and C−H insertion products, and other Si2CH4+ isomers. The transition states connecting those isomers have been located and the minimum energy paths have been tra...
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University Chemical Laboratory, Lensfield Road, Cambridge CB2 1EW, United Kingdom San Diego Supercomputer Center, University of California, San Diego, USA Dipartimento di Informatica, Università di Torino, Corso Svizzera 185, I-10149 Torino, Italy Dipartimento di Sistemi e Informatica, Università di Firenze, Via di S.Marta, 3, I-50139 Firenze 185, Italy [email protected] • [email protected] • locate...
متن کاملMorse Theory on Spaces of Braids and Lagrangian Dynamics
In the first half of the paper we construct a Morse-type theory on certain spaces of braid diagrams. We define a topological invariant of closed positive braids which is correlated with the existence of invariant sets of parabolic flows defined on discretized braid spaces. Parabolic flows, a type of one-dimensional lattice dynamics, evolve singular braid diagrams in such a way as to decrease th...
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ژورنال
عنوان ژورنال: Journal of Physics A: Mathematical and Theoretical
سال: 2020
ISSN: 1751-8113,1751-8121
DOI: 10.1088/1751-8121/ab8b75