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Potential energy surface

About: Potential energy surface is a research topic. Over the lifetime, 11674 publications have been published within this topic receiving 307691 citations.


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Journal ArticleDOI
TL;DR: In this article, a quantum mechanical study of the reaction F+D2 at ultracold temperatures based on the potential energy surface of Stark and Werner is presented, and a new feature is detected in the reaction probabilities and is attributed to a Feshbach resonance corresponding to a metastable state in the exit channel.
Abstract: We present a quantum mechanical study of the reaction F+D2 at ultracold temperatures based on the potential energy surface of Stark and Werner. The reaction cross section at low energies is controlled by the tunneling through the activation barrier, a mechanism that is favored by the long duration of the collision at those energies. Differences are found in the behavior of the reactive cross section compared to that for F+H2, due to the changed mass and zero point energy. A new feature is detected in the reaction probabilities and is attributed to a Feshbach resonance corresponding to a metastable state in the exit channel.

98 citations

Journal ArticleDOI
TL;DR: In this article, the 69 potential energy points of H3+ computed by Cencek et al. have been fitted to an analytical potential energy surface (PES) and rovibrational frequencies have been derived for the symmetric H3 and D3+ isotopomers.
Abstract: The 69 potential energy points of H3+ computed by Cencek et al. [J. Chem. Phys., 108, 2831 (1998), preceding paper] have been fitted to an analytical potential energy surface (PES). Rovibrational frequencies have been derived for the symmetric H3+ and D3+ isotopomers. A comparison with experiment shows residual discrepancies of a few tenths of cm−1 which can be ascribed mainly to nonadiabatic effects.

98 citations

Journal ArticleDOI
TL;DR: Vibrational excitation of the molecule is shown to significantly enhance the reaction probability, and the efficacy for this is explained in terms of the vibrationally non-adiabatic couplings, vibrational mode softening, and mode symmetry.
Abstract: We examine the dissociative chemisorption of methane on a Ni(111) surface, using a fully quantum approach based on the Reaction Path Hamiltonian that includes all 15 molecular degrees of freedom and the effects of lattice motion. The potential energy surface and all parameters in our model are computed from first principles. Vibrational excitation of the molecule is shown to significantly enhance the reaction probability, and the efficacy for this is explained in terms of the vibrationally non-adiabatic couplings, vibrational mode softening, and mode symmetry. Agreement with experimental data for molecules initially in the ground and 1ν3 state is good, and including lattice anharmonicity further improves our results. The variation of the dissociation probability with substrate temperature is well reproduced by the model, and is shown to result primarily from changes in the dissociation barrier height with lattice motion. The enhancement of dissociative sticking with substrate temperature is particularly s...

98 citations

Journal ArticleDOI
TL;DR: The activation-relaxation technique nouveau is an eigenvector following method for systematic search of saddle points and transition pathways on a given potential energy surface and a variation in this method aiming at improving the efficiency of the local convergence close to the saddle point is proposed.
Abstract: The activation-relaxation technique nouveau is an eigenvector following method for systematic search of saddle points and transition pathways on a given potential energy surface. We propose a variation in this method aiming at improving the efficiency of the local convergence close to the saddle point. The efficiency of the method is demonstrated in the case of point defects in body centered cubic iron. We also prove the convergence and robustness of a simplified version of this new algorithm.

98 citations

Journal ArticleDOI
TL;DR: In this article, a new four-dimensional intermolecular potential energy surface for the H2-CO complex with fixed intramolecular distances of H2 and CO is presented.
Abstract: A new four-dimensional intermolecular potential energy surface for the H2-CO complex with fixed intramolecular distances of H2 and CO is presented. The symmetry-adapted perturbation theory has been used to calculate the interaction energy. A large basis set of spdfg type has been used including bond functions. An analytical fit of the ab initio potential energy surface has the global minimum of −109.272 cm−1 at the intermolecular separation of 7.76 bohr for the linear geometry with the C atom pointing toward the H2 molecule. This potential has been used to calculate rovibrational energy levels of CO-para-H2 and CO-ortho-D2 complexes. The resulting dissociation energies are 23.709 cm−1 and 30.756 cm−1, respectively. The computed levels have been used to generate the infrared spectrum accompanying the fundamental vibrational excitation of CO. The transition energies predicted agree well with those observed by McKellar [Chem. Phys. Lett. 186, 58 (1991)].

98 citations


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Performance
Metrics
No. of papers in the topic in previous years
YearPapers
2023128
2022206
2021288
2020322
2019295
2018310