Zero-point energy conservation in classical trajectory simulations: Application to H2CO
نویسندگان
چکیده
منابع مشابه
On the Zero Point Energy Difficulty of Quasiclassical Trajectory Simulations
Following the work of Guo, Thompson, and Sewell (Y.Guo, D.L.Thompson, and T.D. Sewell, J.Chem.Phys. 104, 576 (1996)) on the zero point energy correction of classical trajectories, we emphasize that the zero-point energy of a molecule is a quantum phenomenon with no classical counterpart, rooted soundly in the positionmomentum uncertainty principle. As a consequence certain quantum “ingredients,...
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Classical Newtonian dynamics is analytic and the energy of an isolated system is conserved. The energy of such a system, obtained by the discrete "Verlet" algorithm commonly used in molecular dynamics simulations, fluctuates but is conserved in the mean. This is explained by the existence of a "shadow Hamiltonian" H [S. Toxvaerd, Phys. Rev. E 50, 2271 (1994)], i.e., a Hamiltonian close to the o...
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Classical trajectory calculations have been carried out to simulate the unimolecular decomposition of formaldehyde in the ground electronic state (Se). Global potential-energy surfaces were constructed using the empirical valence-bond (EVB) approach. Two sets of ab initio input were used to characterize two different EVB potential-energy surfaces, and trajectory calculations using one of these ...
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A logical error in the usual derivation of the energy conservation law is analyzed, and a way to avoid the error is presented. In earlier papers [1], [2] we identified a logical error adopted by repetition in textbooks on classical electrodynamics when the laws of conservation of energy and momentum are derived for a system consisting of electromagnetic fields and charged particles. In this pap...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2018
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.5023508