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- Energy_minimization abstract "In the field of computational chemistry, energy minimization (also called energy optimization or geometry optimization) is the process of finding an arrangement in space of a collection of atoms where, according to some computational model of chemical bonding, the net inter-atomic force on each atom is acceptably close to zero and the position on the potential energy surface is a stationary point (described later). The collection of atoms might be a single molecule, an ion, a condensed phase, a transition state or even a collection of any of these. The computational model of chemical bonding might, for example, be quantum mechanics.As an example, when optimizing the geometry of a water molecule, one aims to obtain the hydrogen-oxygen bond lengths and the hydrogen-oxygen-hydrogen bond angle which minimize the forces that would otherwise be pulling atoms together or pushing them apart.The motivation for performing a geometry optimization is the physical significance of the obtained structure: optimized structures often correspond to a substance as it is found in nature and the geometry of such a structure can be used in a variety of experimental and theoretical investigations in the fields of chemical structure, thermodynamics, chemical kinetics, spectroscopy and others.Typically (but not always) the process seeks to find the geometry of a particular arrangement of the atoms that represents a local or global energy minimum but this is not always the case. It might be desirable to optimize to a transition state, that is, a saddle point on the potential energy surface, or to fix certain coordinates such as a chemical bond length during the optimization.".
- Energy_minimization wikiPageExternalLink RevModPhys.64.1045.
- Energy_minimization wikiPageExternalLink bookfpdf.php.
- Energy_minimization wikiPageID "12335752".
- Energy_minimization wikiPageRevisionID "606171944".
- Energy_minimization hasPhotoCollection Energy_minimization.
- Energy_minimization subject Category:Computational_chemistry.
- Energy_minimization subject Category:Mathematical_optimization.
- Energy_minimization subject Category:Operations_research.
- Energy_minimization comment "In the field of computational chemistry, energy minimization (also called energy optimization or geometry optimization) is the process of finding an arrangement in space of a collection of atoms where, according to some computational model of chemical bonding, the net inter-atomic force on each atom is acceptably close to zero and the position on the potential energy surface is a stationary point (described later).".
- Energy_minimization label "Energy minimization".
- Energy_minimization sameAs m.03x_kx3.
- Energy_minimization sameAs Q5377176.
- Energy_minimization sameAs Q5377176.
- Energy_minimization wasDerivedFrom Energy_minimization?oldid=606171944.
- Energy_minimization isPrimaryTopicOf Energy_minimization.