Understanding Chemical Reactivity : Applied Quantum Chemistry /
Náray Szabó Gábor
Understanding Chemical Reactivity : Applied Quantum Chemistry / Gábor Náray-Szabó - North America: Springer, 1987. - 489P. : ILL, ; 24CM.
Introduction to Quantum Chemistry
Basic Concepts of Chemical Reactivity
Molecular Orbitals and Reactivity
Electron Correlation and Configuration Interaction
Potential Energy Surfaces and Reaction Paths
Transition States and Activation Energies
Density Functional Theory (DFT) and Applications
Frontier Molecular Orbital Theory
Charge and Energy Transfer
Computational Methods in Reactivity
Understanding Chemical Reactivity: Applied Quantum Chemistry by Náray-Szabó, Surján, and Ángyán is an advanced academic text that explores how quantum chemical principles can be applied to understand and predict chemical reactivity. The book provides a detailed and structured approach to explaining molecular behavior in reactions using theoretical and computational chemistry.
It covers foundational quantum chemistry concepts such as molecular orbital theory, electron correlation, and potential energy surfaces, then applies them to various types of chemical reactions. Special emphasis is placed on computational techniques like Density Functional Theory (DFT) and Configuration Interaction (CI), allowing researchers to model and simulate molecular reactivity in complex systems.
9789402422009
Quantum Chemistry
Chemical Reactivity
Molecular Orbitals
Electron Correlation
Density Functional Theory (DFT)
541.28 / GAB
Understanding Chemical Reactivity : Applied Quantum Chemistry / Gábor Náray-Szabó - North America: Springer, 1987. - 489P. : ILL, ; 24CM.
Introduction to Quantum Chemistry
Basic Concepts of Chemical Reactivity
Molecular Orbitals and Reactivity
Electron Correlation and Configuration Interaction
Potential Energy Surfaces and Reaction Paths
Transition States and Activation Energies
Density Functional Theory (DFT) and Applications
Frontier Molecular Orbital Theory
Charge and Energy Transfer
Computational Methods in Reactivity
Understanding Chemical Reactivity: Applied Quantum Chemistry by Náray-Szabó, Surján, and Ángyán is an advanced academic text that explores how quantum chemical principles can be applied to understand and predict chemical reactivity. The book provides a detailed and structured approach to explaining molecular behavior in reactions using theoretical and computational chemistry.
It covers foundational quantum chemistry concepts such as molecular orbital theory, electron correlation, and potential energy surfaces, then applies them to various types of chemical reactions. Special emphasis is placed on computational techniques like Density Functional Theory (DFT) and Configuration Interaction (CI), allowing researchers to model and simulate molecular reactivity in complex systems.
9789402422009
Quantum Chemistry
Chemical Reactivity
Molecular Orbitals
Electron Correlation
Density Functional Theory (DFT)
541.28 / GAB