Titlebook: Quantum Geochemistry; Giulio Armando Ottonello Book 2024 Springer Nature Switzerland AG 2024 Schr?dinger equation.Quantum Mechanical Hamil

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Venules

3D and 2D Periodic StructuresAgain, in this chapter, we encounter many fundamental concepts such as the Metric Tensor, the Reciprocal Lattice.

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Gratulate

DFT FunctionalsThe Density Functional Theory is at the core of all modern ways of computing accurate electron energies under all aggregation states of the matter.

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Electron Correlation MethodsThis chapter is essentially an introductory treatment of the advanced procedures apt to solve molecular equilibrium structures and to characterize at best their ground state energy and the energy of excited states as well: the M?lller Plesset (MP) Perturbation theory and the Configuration Interaction (CI) procedures.

depreciate

Quantum Mechanical Wave FunctionsWe have seen in the initial parts of this book that a?.?may be defined as a disturbance in some physical system which is?.?in both space and time.

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Ab Initio Molecular DynamicsAlthough in some way promoted by Ehrenfest almost one century ago (Ehrenfest 1927), Ab Initio Molecular Dynamics (AIMD) developed massively only in the eighties of the last century, under the influx of a seminal work of Car and Parrinello (1985).

sterilization

Electron Delocalization IndicesElectron delocalization/localization is related to the two-electron, or ., density, which is the simplest quantity that describes the correlated motion of a pair of electrons (Bader and Stephens, 1974; Poater et al., 2005).

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Nuclear Magnetic ResonanceNuclear Magnetic Resonance (NMR) is an extensively adopted experimental procedure in Geochemistry.

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Giulio Armando OttonelloSummarizes fundamental thermodynamic principles.Presents many applications for earth scientists.Contains a comprehensive appendix with equations and functions