A Primer in Density Functional Theory (Lecture Notes in Physics) (v. 620) by Carlos Fiolhais |
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In the limits of the density functional theory there are introduced and deduced fundamental chemical descriptors as the chemical action concept, the chemical field, new electronegativity, rate reaction and chemical hardness formulations, the reduced total energy and the partial Hohenberg-Kohn functionals. For electronic density computations the quantum statistic picture of the path integral Feynman-Kleinert formalism is employed to its markovian approximation, providing the framework in which the majority of the chemical reactions and the reactivity of the electronic systems can be treated together with the internal and environmental couplings. Evaluation, representation and interpretation of the present analyzed chemical indices are performed for a prototype many-electronic system such that its electronic structure to display fundamental and excited anharmonic vibrations being in the thermal coupling with the medium. The chemical descriptors introduced and computed shall contribute to the foundation of the chemical reactivity on the conceptual and analytical physical bases, being able to predict the chemical transformations and the characterization of the bonds formation.
In the limits of the density functional theory there are introduced and deduced fundamental chemical descriptors as the chemical action concept, the chemical field, new electronegativity, rate reaction and chemical hardness formulations, the reduced total energy and the partial Hohenberg-Kohn functionals. For electronic density computations the quantum statistic picture of the path integral Feynman-Kleinert formalism is employed to its markovian approximation, providing the framework in which the majority of the chemical reactions and the reactivity of the electronic systems can be treated together with the internal and environmental couplings. Evaluation, representation and interpretation of the present analyzed chemical indices are performed for a prototype many-electronic system such that its electronic structure to display fundamental and excited anharmonic vibrations being in the thermal coupling with the medium. The chemical descriptors introduced and computed shall contribute to the foundation of the chemical reactivity on the conceptual and analytical physical bases, being able to predict the chemical transformations and the characterization of the bonds formation.
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During the time, the nature sciences evolved under different theoretical shapes in order to causatively describe the objective-experimental reality, the evolution and interaction of species. Read the first page Key Phrases - Statistically Improbable Phrases (SIPs): (learn more)
chemical action principle, chemical softness, molecular electronic system, chemical hardness, softness kernel, global softness, reactivity indices, applied external potential, reduced total energy, absolute electronegativity, energetic shape, local hardness, poster contribution, markovian limit, chemical descriptors, bond electronegativity, chemical field, electronegativity scale, reactivity index, functional formulation, anharmonic potential, density functional theory, electronic density, density functionals New!
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During the time, the nature sciences evolved under different theoretical shapes in order to causatively describe the objective-experimental reality, the evolution and interaction of species. Read the first page Key Phrases - Statistically Improbable Phrases (SIPs): (learn more)
chemical action principle, chemical softness, molecular electronic system, chemical hardness, softness kernel, global softness, reactivity indices, applied external potential, reduced total energy, absolute electronegativity, energetic shape, local hardness, poster contribution, markovian limit, chemical descriptors, bond electronegativity, chemical field, electronegativity scale, reactivity index, functional formulation, anharmonic potential, density functional theory, electronic density, density functionals New!
Books on Related Topics | Concordance | Text Stats Browse Sample Pages:
Front Cover | First Pages | Surprise Me!
Citations (learn more)
This book cites 12
books:
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- Wholeness and the Implicate Order (Routledge Classics) by David Bohm in Back Matter
- Quantum Dissipative Systems by Ulrich Weiss in Back Matter
- Pseudopotential Theory of Atoms and Molecules by Levente Szasz in Back Matter
- The Periodic Kingdom: A Journey Into The Land Of The Chemical Elements (Science Masters Series) by P. W. Atkins in Back Matter
- Stochastic Processes in Physics and Chemistry (North-Holland Personal Library) by N.G. Van Kampen in Back Matter
See all 12 books this book cites
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