Theoretical and Quantum Chemistry at the Dawn of the 21st Century

0507683 - ÚCHP 2020 RIV US eng M - Část monografie knihy
Cooper, D.L. - Ponec, Robert
Insights into Molecular Electronic Structure from Domain-Averaged Fermi Hole (DAFH) and Bond Order Analysis Using Correlated Density Matrices. Chapter 14.
Theoretical and Quantum Chemistry at the Dawn of the 21st Century. Waretown: Apple Academic Press, 2018 - (Carbó-Dorca, R.; Chakraborty, T.), s. 405-443. Computation in Chemistry. ISBN 978-1-77188-682-6
Institucionální podpora: RVO:67985858
Klíčová slova: analysis of correlated density matrices * bond orders and bond indices * chemical bonding
Obor OECD: Physical chemistry
https://www.crcpress.com/Theoretical-and-Quantum-Chemistry-at-the-Dawn-of-the-21st-Century/Chakraborty-Carbo-Dorca/p/book/9781771886826

Two families of case studies are used to show how combinations of domain averaged Fermi hole and bond order analysis provide straightforward links from correlated density matrices (derived from intrinsically multiconfigurational wavefunctions) to intuitive chemical descriptions, including those that focus on the extent of electron sharing. In particular, insights are provided into the electron reorganization that accompanies the making and breaking of chemical bonds, and into the nature of the multicenter bonding in selected molecules.
Trvalý link: http://hdl.handle.net/11104/0298663