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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 paper, the Hartree-Fock (HF) calculations of the bis-(trifluoromethanesulphone) imide ion (TFSI), N(CF 3 SO 2 ) − 2, using the 6-31G∗ Gaussian basis set, have been performed in order to investigate the potential energy surface (PES) through rotations about the SN bonds and to obtain the minimum energy structure.

166 citations

Journal ArticleDOI
TL;DR: In this article, a time-dependent wave packet method has been developed to study atom-triatom ABC+D→AB+CD reactions in full six dimensions (6D), employing a body-fixed coupled angular momentum basis for three angular coordinates, and three 1D bases for three radial coordinates.
Abstract: A time‐dependent wave packet method has been developed to study atom–triatom ABC+D→AB+CD reactions in full six dimensions (6D). The approach employs a body‐fixed coupled angular momentum basis for three angular coordinates, and three 1D bases for three radial coordinates. It permits the calculation of diatom AB vibrational state resolved total reaction probability for an initial rovibrational state of the triatom ABC. The approach is applied to study the H+H2O→H2+OH reaction on the modified Schatz–Elgersman potential energy surface. Initial state‐selected total reaction probabilities are presented for initial ground and several vibrationally excited states of H2O for total angular momentum J=0, along with the final OH vibrational state distributions. We also report the cross sections for reaction from the initial ground vibrational and the first bending excited states of H2O. Comparisons are made between our results and those from other theoretical calculations and experiments.

166 citations

Journal ArticleDOI
TL;DR: In this article, the authors measured the dissociative chemisorption probability at zero surface coverage S0 for D2(H2) on Pt(111) terraces as a function of initial energy Ei, angle of incidence θi, surface temperature Ts, isotopic mass and nozzle temperature Tn.
Abstract: Molecular beam techniques have been utilized to measure the dissociative chemisorption probability at zero surface coverage S0 for D2(H2) on Pt(111) as a function of initial energy Ei, angle of incidence θi, surface temperature Ts, isotopic mass and nozzle temperature Tn. S0 shows a large increase with translational energy, but no threshold in Ei, a peaking at θi=0°, and an independence with Ts, isotope and Tn. These results are interpreted in terms of direct dissociative chemisorption on the Pt(111) terraces. The dynamical picture that emerges is that although there is no significant barrier to dissociation along the minimum energy path, barriers do exist along nonoptimal reactive trajectories. Thus, the ‘‘translational activation’’ and other dynamical observations are intimately related to the multidimensional aspects of the dissociative potential energy surface. Some aspects of the dissociative chemisorption, however, still seem somewhat surprising within this general description.

166 citations

Journal ArticleDOI
TL;DR: In this article, the potential energy surface of the LiH molecule was calculated using the Green's function Monte Carlo method and the calculated correlation energy is 0.078±0.001 hartree and the binding energy is 2.56 eV.
Abstract: The potential energy surface of the LiH molecule is calculated using the Green’s function Monte Carlo method. The calculated correlation energy is 0.078±0.001 hartree and the binding energy is 2.56 eV. These results are within 6% and 2% of the experimental values, respectively. The Green’s function Monte Carlo method is discussed in some detail with particular emphasis on problems of chemical interest.

165 citations

Journal ArticleDOI
TL;DR: A global potential energy surface for the H2 + OH ↔ H2O + H reaction has been constructed using the neural networks method based on ~17,000 ab initio energies calculated at UCCSD(T)-F12a/AVTZ level of theory.
Abstract: A global potential energy surface for the H2 + OH ↔ H2O + H reaction has been constructed using the neural networks method based on ∼17 000 ab initio energies calculated at UCCSD(T)-F12a/AVTZ level of theory. Time-dependent wave packet calculations showed that the new potential energy surface is very well converged with respect to the number of ab initio data points, as well as to the fitting process. Various tests revealed that the new surface is considerably more smooth and accurate than the existing YZCL2 and XXZ surfaces, representing the best available potential energy surface for the benchmark four-atom system. Equally importantly, the number of ab initio energies required to obtain the well converged potential energy surface is rather limited, indicating the neural network fitting is a powerful method to construct accurate potential energy surfaces for polyatomic reactions.

165 citations


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