The Experts below are selected from a list of 267 Experts worldwide ranked by ideXlab platform
A J C Varandas - One of the best experts on this subject based on the ideXlab platform.
-
trajectory binning scheme and non active treatment of Zero Point Energy leakage in quasi classical dynamics
Chemical Physics Letters, 2007Co-Authors: A J C VarandasAbstract:Abstract By expressing an unknown state in terms of a complete set, a simple scheme for approximate quantization of the continuous vibrational–rotational Energy distributions that are obtained from quasi-classical trajectory calculations is suggested. The problem of Zero-Point Energy leakage is also revisited, and the new method tested on the prototype O + OH and H + D 2 reactions.
Thomas D. Sewell - One of the best experts on this subject based on the ideXlab platform.
-
Analysis of the Zero‐Point Energy problem in classical trajectory simulations
The Journal of Chemical Physics, 1996Co-Authors: Yin Guo, Donald L. Thompson, Thomas D. SewellAbstract:We examine methods for dealing with the flow of Zero‐Point Energy in classical trajectory simulations and identify some of the problems associated with their use. Fundamental issues which must be considered, both in assessing the extent of the Zero‐Point Energy problem and in the development of useful remedies, are discussed.
-
analysis of the Zero Point Energy problem in classical trajectory simulations
Journal of Chemical Physics, 1996Co-Authors: Yin Guo, Donald L. Thompson, Thomas D. SewellAbstract:We examine methods for dealing with the flow of Zero‐Point Energy in classical trajectory simulations and identify some of the problems associated with their use. Fundamental issues which must be considered, both in assessing the extent of the Zero‐Point Energy problem and in the development of useful remedies, are discussed.
Scott Habershon - One of the best experts on this subject based on the ideXlab platform.
-
Zero-Point Energy effects in anion solvation shells.
Physical chemistry chemical physics : PCCP, 2014Co-Authors: Scott HabershonAbstract:By comparing classical and quantum-mechanical (path-integral-based) molecular simulations of solvated halide anions X(-) [X = F, Cl, Br and I], we identify an ion-specific quantum contribution to anion-water hydrogen-bond dynamics; this effect has not been identified in previous simulation studies. For anions such as fluoride, which strongly bind water molecules in the first solvation shell, quantum simulations exhibit hydrogen-bond dynamics nearly 40% faster than the corresponding classical results, whereas those anions which form a weakly bound solvation shell, such as iodide, exhibit a quantum effect of around 10%. This observation can be rationalized by considering the different Zero-Point Energy (ZPE) of the water vibrational modes in the first solvation shell; for strongly binding anions, the ZPE of bound water molecules is larger, giving rise to faster dynamics in quantum simulations. These results are consistent with experimental investigations of anion-bound water vibrational and reorientational motion.
Yin Guo - One of the best experts on this subject based on the ideXlab platform.
-
Analysis of the Zero‐Point Energy problem in classical trajectory simulations
The Journal of Chemical Physics, 1996Co-Authors: Yin Guo, Donald L. Thompson, Thomas D. SewellAbstract:We examine methods for dealing with the flow of Zero‐Point Energy in classical trajectory simulations and identify some of the problems associated with their use. Fundamental issues which must be considered, both in assessing the extent of the Zero‐Point Energy problem and in the development of useful remedies, are discussed.
-
analysis of the Zero Point Energy problem in classical trajectory simulations
Journal of Chemical Physics, 1996Co-Authors: Yin Guo, Donald L. Thompson, Thomas D. SewellAbstract:We examine methods for dealing with the flow of Zero‐Point Energy in classical trajectory simulations and identify some of the problems associated with their use. Fundamental issues which must be considered, both in assessing the extent of the Zero‐Point Energy problem and in the development of useful remedies, are discussed.
Meredith J T Jordan - One of the best experts on this subject based on the ideXlab platform.
-
Zero Point Energy conservation in classical trajectory simulations application to h2co
Journal of Chemical Physics, 2018Co-Authors: Kin Long Kelvin Lee, Mitchell S Quinn, Stephen J Kolmann, Scott H Kable, Meredith J T JordanAbstract:A new approach for preventing Zero-Point Energy (ZPE) violation in quasi-classical trajectory (QCT) simulations is presented and applied to H2CO “roaming” reactions. Zero-Point Energy may be problematic in roaming reactions because they occur at or near bond dissociation thresholds and these channels may be incorrectly open or closed depending on if, or how, ZPE has been treated. Here we run QCT simulations on a “ZPE-corrected” potential Energy surface defined as the sum of the molecular potential Energy surface (PES) and the global harmonic ZPE surface. Five different harmonic ZPE estimates are examined with four, on average, giving values within 4 kJ/mol—chemical accuracy—for H2CO. The local harmonic ZPE, at arbitrary molecular configurations, is subsequently defined in terms of “projected” Cartesian coordinates and a global ZPE “surface” is constructed using Shepard interpolation. This, combined with a second-order modified Shepard interpolated PES, V, allows us to construct a proof-of-concept ZPE-corr...
