Author:
Putz, Mihai V. author.
ImprintCham, Switzerland : Springer, [2018]
Descriptionxxx, 802 pages : illustrations (some color) ; 24 cm
Note:1. Atomic structure and quantum mechanics -- 2. Wave function theories and electronic structure methods: quantum chemistry, from atoms to molecules -- 3. Density functional theory: from conceptual level toward practical functionality -- 4. Bond! Chemical bond: electronic structure methods at work -- 5. New keys for old keywords: hybridization and aromaticity, graphs and topology -- 6. Coordination bonding: electronic structure and properties -- 7. The modeling in molecular magnetism -- 8. Bonding in rings and clusters -- 9. Add on. The bondon: a new theory of electron effective coupling and density ensembles -- Appendix: atomic two-electron integrals.
Bibliography Note:Includes bibliographical references and index.
Note:This book explains key concepts in theoretical chemistry and explores practical applications in structural chemistry. For experimentalists, it highlights concepts that explain the underlying mechanisms of observed phenomena, and at the same time provides theoreticians with explanations of the principles and techniques that are important in property design. Themes covered include conceptual and applied wave functions and density functional theory (DFT) methods, electronegativity and hard and soft (Lewis) acid and base (HSAB) concepts, hybridization and aromaticity, molecular magnetism, spin transition and thermochromism. Offering insights into designing new properties in advanced functional materials, it is a valuable resource for undergraduates of physical chemistry, cluster chemistry and structure/reactivity courses as well as graduates and researchers in the fields of physical chemistry, chemical modeling and functional materials.
