An improved potential energy surface for the F+H2 reaction

Hayes, Michael Y.; Gustafsson, Magnus; Mebel, Alexander M.; Skodje, Rex T.

doi:10.1016/j.chemphys.2004.05.028

Cited by 46 publications

(47 citation statements)

References 54 publications

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“…The existence of dynamical resonances in the reaction system has attracted extensive ex- perimental and theoretical studies over the past decades. [84][85][86][87][88][89][90][91][92][93][94][95][96][97] In addition to having been used as a prototypical system for dynamical resonances, the FH 2 system has also been an important system for studying nonadiabatic reaction dynamics. [98][99][100][101] Very recently, Ren et al 102 carried out a full quantum state-resolved reactive scattering study on the isotope substituted F͑ 2 P 3/2 ͒ +HD͑j =0͒ → HF+ D reaction, in an effort to probe the resonance potential experimentally, using highly sensitive H-atom Rydberg tagging method.…”

Section: F+hd"v 0 =0j 0 =0… Reactionmentioning

confidence: 99%

Comparison of second-order split operator and Chebyshev propagator in wave packet based state-to-state reactive scattering calculations

Sun

Lee

Guo

et al. 2009

The Journal of Chemical Physics

105

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A detailed comparison of the time-dependent wave packet method using the split operator propagator and recently introduced Chebyshev real wave packet approach for calculating reactive scattering processes is reported. As examples, the state-to-state differential cross sections of the H + H(')D(v(0) = 0,j(0) = 1) --> H(')D + H/H(')H + D reaction, the state-to-state reaction probabilities of the (16)O + (35)O(2) (v(0) = 0,j(0) = 0) --> (17)O + (16)O(18)O/(18)O + (16)O(17)O reaction, the H + O(2) --> O + HO reaction, and the F + HD --> HF + D reaction are calculated, using an efficient reactant-coordinate-based method on an L-shape grid which allows the extraction of the state-to-state information of the two product channels simultaneously. These four reactions have quite different dynamic characteristics and thus provide a comprehensive picture of the relative advantages of these two propagation methods for describing reactive scattering dynamics. The results indicate that the Chebyshev real wave packet method is typically more accurate, particularly for reactions dominated by long-lived resonances. However, the split operator approach is often more cost effective, making it a method of choice for fast reactions. In addition, our results demonstrate accuracy of the reactant-coordinate-based method for extracting state-to-state information.

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Section: F+hd"v 0 =0j 0 =0… Reactionmentioning

confidence: 99%

Comparison of second-order split operator and Chebyshev propagator in wave packet based state-to-state reactive scattering calculations

Sun

Lee

Guo

et al. 2009

The Journal of Chemical Physics

105

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“…128 Sylvia Hayes was an x-ray technician in the radiology department. On learning of her pregnancy, Hayes was terminated by the hospital.…”

Section: Pregnancy Discrimination and The American Workermentioning

confidence: 99%

Pregnancy Discrimination and the American Worker

Deardorff¹,

Dahl²

2016

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“…This picture is quite peculiar since the transition state region for the resonances is not associated with the reaction barrier region. The HF(v = 3)−H vibrationally adiabatic potential (VAP) on the FXZ-PES is quite interesting with a deep vibrationally adiabatic well and a van der Waals (vdW) part of the potential, which is considerably different from that on the SW-PES and more similar to that on the SWMHS-PES [69]. The 1D wave function for the ground resonance state in Fig.…”

Section: The F + H 2 Reaction: Probing Feshbach Resonances With Spectmentioning

confidence: 99%

Probing Quantum Dynamics of Elementary Chemical Reactions via Accurate Potential Energy Surfaces

Yang

Zhang

2013

Zeitschrift Für Physikalische Chemie

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Potential Energy Surface / Reaction Dynamics / Elementary Chemical Reaction / Transition StateProbing reaction potential energy surfaces is crucial for understanding chemical reaction dynamics and kinetics. The fundamental importance of the potential energy surface in understanding chemical reactivity was pointed out in the pioneering paper by Eyring and Polanyi in 1931 [1]. Accurate potential energy surfaces, however, are difficult to obtain. In the last few decades, more accurate quantum chemistry methods to calculate potential energy surfaces became available. In addition, quantum dynamics methods were also developed and allow us to study simple chemical reactions from first principles. Furthermore, modern crossed molecular beams studies provide an excellent testing ground for developing an accurate physical picture of elementary chemical reactions, through interplay between theory and experiment. In this paper, we review recent developments in the study of reaction dynamics of elementary chemical reactions through combined experimental and theoretical efforts. We will provide two examples to demonstrate the importance of accurate potential energy surfaces in understanding the essentials of reaction dynamics. One is the simplest chemical reaction: the H + H 2 reaction, the other is the benchmark system for chemical reaction resonance: the F + H 2 reaction. Through these studies, dynamics of chemical reactions can be understood at the most fundamental level.

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An improved potential energy surface for the F+H2 reaction

Cited by 46 publications

References 54 publications

Comparison of second-order split operator and Chebyshev propagator in wave packet based state-to-state reactive scattering calculations

Comparison of second-order split operator and Chebyshev propagator in wave packet based state-to-state reactive scattering calculations

Pregnancy Discrimination and the American Worker

Probing Quantum Dynamics of Elementary Chemical Reactions via Accurate Potential Energy Surfaces

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