04240nam a22006255i 4500 978-3-031-60159-0 DE-He213 20251030112313.0 cr nn 008mamaa 240615s2024 sz | s |||| 0|eng d 9783031601590 978-3-031-60159-0 10.1007/978-3-031-60159-0 doi QD450-801 PNRP bicssc SCI013050 bisacsh PNRP thema Summa, Francesco Ferdinando. author. aut http://id.loc.gov/vocabulary/relators/aut 78727 Molecular Properties via Induced Current Densities [electronic resource] / by Francesco Ferdinando Summa. 1st ed. 2024. Cham : Springer Nature Switzerland : Imprint: Springer, 2024. XVI, 152 p. 54 illus., 52 illus. in color. online resource. text txt rdacontent computer c rdamedia online resource cr rdacarrier text file PDF rda Springer Theses, Recognizing Outstanding Ph.D. Research, 2190-5061 Introduction -- General Definitions -- Time-Independent Electron Current Density -- Time-Dependent Perturbations -- Implementation of Origin-Independent Dynamic Polarizability Density Within Coupled Cluster Response Theory -- Conclusions and Outlook. This book outlines past and new developments in molecular response theory in terms of static and dynamic-induced current densities and showcases an important step forward in the field of molecular density functions and their topological analysis. The book begins with a general perspective on topics such as classical Hamiltonian, quantum mechanical Hamiltonian, and topological analysis of the electron charge density, followed by an in-depth overview of time-dependent and -independent perturbations, and applications. In this book, the author presents a completely new approach that allows the interpretation of electric and magnetic properties through origin-independent density functions. Readers will also find examples of how the new origin-independent density functions are useful for rationalizing the chemical behavior of molecules interacting with impinging radiation. The concepts contained within the book are the basis for a deeper understanding of Nuclear magnetic resonance (NMR) and Electron paramagnetic resonance (EPR) spectroscopies, as well as the mechanisms that give rise to electric polarization and optical activity in chiral systems. A basic knowledge of quantum mechanics and ab initio electronic structure calculation methods such as Hartree-Fock and Density Functional Theory is required. Given its breadth, the book provides an important contribution to the field of Quantum Chemical Topology and appeals to students and researchers interested in learning more about the relationship between electrical and magnetic properties, density functions derivable from them and experimental observables. Chemistry, Physical and theoretical. 65282 Chemistry Data processing. 69913 Atoms. 68249 Molecules. 68617 Quantum physics. 66608 Physical chemistry. 65285 Molecules Models. 69914 Theoretical Chemistry. 66619 Computational Chemistry. 69915 Atomic, Molecular and Chemical Physics. 74570 Quantum Physics. 66608 Physical Chemistry. 65285 Molecular Modelling. 69917 SpringerLink (Online service) Springer Nature eBook Printed edition: 9783031601583 Printed edition: 9783031601606 Printed edition: 9783031601613 Springer Theses, Recognizing Outstanding Ph.D. Research, 2190-5061 66370 https://doi.org/10.1007/978-3-031-60159-0 ZDB-2-CMS ZDB-2-SXC 60749 60749