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Quantum chemistry --- fysicochemie --- Atomic physics --- Mathematical physics --- Chemical bonds. Valence --- 539.18 --- Physics of single atoms --- 539.18 Physics of single atoms

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539.18 --- #WSCH:AAS2 --- Physics of single atoms --- 539.18 Physics of single atoms

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The understanding in science implies insights from several different points of view. Alternative modern outlooks on electronic structure of atoms and molecules, all rooted in quantum mechanics, are presented in a single text. Together these complementary perspectives provide a deeper understanding of the localization of electrons and bonds, the origins of chemical interaction and reactivity behavior, the interaction between the geometric and electronic structure of molecules, etc. In the opening two parts the basic principles and techniques of the contemporary computational and conceptual quantum chemistry are presented, within both the wave-function and electron-density theories. This background material is followed by a discussion of chemical concepts, including stages of the bond-formation processes, chemical valence and bond-multiplicity indices, the hardness/softness descriptors of molecules and reactants, and general chemical reactivity/stability principles. The insights from Information Theory, the basic elements of which are briefly introduced, including the entropic origins and Orbital Communication Theory of the chemical bond, are the subject of Part IV. The importance of the non-additive (interference) information tools in exploring patterns of chemical bonds and their covalent and ionic components will be emphasized.

Molecular structure. --- Quantum chemistry. --- Quantum chemistry --- Molecular structure --- Physics --- Chemistry --- Physical Sciences & Mathematics --- Atomic Physics --- Physical & Theoretical Chemistry --- Electronic structure. --- Structure, Electronic --- Chemistry. --- Chemistry, Physical and theoretical. --- Quantum physics. --- Atomic structure. --- Spectra. --- Solid state physics. --- Quantum computers. --- Spintronics. --- Theoretical and Computational Chemistry. --- Solid State Physics. --- Quantum Physics. --- Atomic/Molecular Structure and Spectra. --- Quantum Information Technology, Spintronics. --- Atomic structure --- Energy-band theory of solids --- Quantum theory. --- Quantum dynamics --- Quantum mechanics --- Quantum physics --- Mechanics --- Thermodynamics --- Physical sciences --- Atomic structure  . --- Molecular structure . --- Fluxtronics --- Magnetoelectronics --- Spin electronics --- Spinelectronics --- Microelectronics --- Nanotechnology --- Computers --- Structure, Molecular --- Chemical structure --- Structural bioinformatics --- Structure, Atomic --- Atomic theory --- Solids --- Chemistry, Theoretical --- Physical chemistry --- Theoretical chemistry

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Molecular structure. --- Quantum theory. --- Excited state chemistry. --- Information theory in chemistry. --- Chemistry --- Chemistry, Physical and theoretical --- Energy levels (Quantum mechanics) --- Quantum chemistry --- Quantum dynamics --- Quantum mechanics --- Quantum physics --- Physics --- Mechanics --- Thermodynamics --- Structure, Molecular --- Chemical structure --- Structural bioinformatics

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Chemical Reactivity in Quantum Mechanics and Information Theory introduces a thermodynamic-like description of molecular systems and provides an objective treatment of their fragments. The book formulates adequate entropic tools for probing in chemical terms and the electronic structure of molecules and rationalizing reactivity principles. It covers the information origins of chemical bonds, covalent/ionic composition, trends in molecular stability and reactivity, equilibrium polarizations and charge-transfer reconstructions of reactive complexes, as well as the phase/current promotions of molecular substrates. In addition, the book introduces a precise descriptor of molecular fragments and clarifies mostly intuitive semantics of several chemical concepts. Readers will find a precise and unbiased description of chemical reactivity phenomena in Donor-Acceptor systems in terms of quantum states and generalized concepts of Information/Communication theories.

Chemical structure. --- Information theory. --- Quantum theory.. --- Quantum dynamics --- Quantum mechanics --- Quantum physics --- Physics --- Mechanics --- Thermodynamics --- Communication theory --- Communication --- Cybernetics --- Structure, Chemical --- Chemistry, Physical and theoretical --- Matter --- Constitution