000 02196 a2200205 4500
003 OSt
005 20220826095817.0
008 220825b xxu||||| |||| 00| 0 eng d
020 _a9780190920807
040 _cIIT Kanpur
041 _aeng
082 _a530.12
_bAu85q
100 _aAutschbach, Jochen
245 _aQuantum theory for chemical applications
_bfrom basic concepts to advanced topics
_cJochen Autschbach
260 _aNew York
_bOxford University Press
_c2021
300 _axxviii, 727p
520 _aQuantum theory and computational chemistry have become integral to the fields of chemistry, chemical engineering, and materials chemistry. Concepts of chemical bonding, band structure, material properties, and interactions between light and matter at the molecular scale tend to be expressed in the framework of orbital theory, even when numerical calculations go beyond simple orbital models. Yet, the connections between these theoretical models and experimental observations are often unclear. It is important—now more than ever—that students master quantum theory if they are going to apply chemical concepts. In this book, Jochen Autschbach connects the abstract with the concrete in an elegant way, creating a guiding text for scholars and students alike. Quantum Theory for Chemical Applications covers the quantum theory of atoms, molecules, and extended periodic systems. Autschbach goes beyond standard textbooks by connecting the molecular and band structure perspectives, covering response theory, and more. The book is broken into four parts: Basic Theoretical Concepts; Atomic, Molecular, and Crystal Orbitals; Further Basic Concepts of Quantum Theory; and Advanced Topics, such as relativistic quantum chemistry and molecule-light interactions. The foresight Autschbach provides is immense, and he sets up a solid theoretical background for nearly every quantum chemistry method used in contemporary research. Because quantum theory tells us what the electrons do in atoms, molecules, and extended systems, the pages in this book are full of answers to questions both long-held and never-before considered.
650 _aQuantum theory
942 _cBK
999 _c565491
_d565491