…For a long time it was believed that this theory has no significant impact on chemistry. This view changed in the 1970s when it was realized that (nonrelativistic) Schrödinger quantum mechanics yields results on molecular…
This book explores the way in which quantum theory has become central to our understanding of the behaviour of atoms and molecules. It looks at the way in which this underlies so many of the experimental measurements we make, how we interpret those experiments and the language which we use…
…Erratum to: Applications of Quantum Dynamics in Chemistry
Fabien Gatti, Benjamin Lasorne, Hans-Dieter Meyer, André Nauts
The first book to aid in the understanding of multiconfigurational quantum chemistry, Multiconfigurational Quantum Chemistry demystifies a subject that has historically been…
A unique introductory text on quantum mechanics, from basic principles to historical perspective.
* Includes description of the historical developments that led to the discovery of QM, often left out of other textbooks.
* Emphasizes basic concepts that were essential in this…
Table of contents
Part I. Theoretical Background of Quantum Chemistry
1. Quantum Theory
2. Atomic Orbital
3. Hartree-Fock Method
4. Basis Function
5. Orbital Analysis
6. Electron Correlation
…Towards the Inclusion of Dissipative Effects in Quantum Time-Dependent Mean-Field Theories
L. Lacombe, M. Vincendon, P. M. Dinh, P.-G. Reinhard, E. Suraud
2. On the Ordering of Orbital Energies in the ROHF Method: Koopmans’ Theorem versus Aufbau Principle
…Increasingly faster and more exact simulation algorithms have made quantum chemistry a valuable tool in the search for active substances.
Written by a team of leading international quantum…
…Validation of Quantum Chemical Calculations for Sulfonamide Geometrical Parameters
Akifumi Oda, Yu Takano, Ohgi Takahashi
18. Approximate Spin Projection for Geometry Optimization of Biradical Systems: Case Studies of Through-Space and Through-Bond Systems
…The SI is now being redefined based on constants of nature and their realization by quantum standards. Therefore, the underlying physics and technologies will receive increasing interest, and not only in the metrology community but in all fields of science.