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Understanding Chemical Reactivity : Applied Quantum Chemistry / Gábor Náray-Szabó

By: Material type: TextLanguage: English Publication details: North America: Springer, 1987.Description: 489P. : ILL, ; 24CMISBN:
  • 9789402422009
Subject(s): DDC classification:
  • 23 541.28 GAB
Contents:
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
Summary: 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.
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Cover image Item type Current library Home library Collection Shelving location Call number Materials specified Vol info URL Copy number Status Notes Date due Barcode Item holds Item hold queue priority Course reserves
General Books CUTN Central Library Sciences Non-fiction 541.28 GAB (Browse shelf(Opens below)) Available 51572

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.

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