04382nam 22007455 450 991086525870332120240615125456.09783031601590(electronic bk.)978303160158310.1007/978-3-031-60159-0(MiAaPQ)EBC31480670(Au-PeEL)EBL31480670(CKB)32306633500041(DE-He213)978-3-031-60159-0(OCoLC)1441203535(EXLCZ)993230663350004120240615d2024 u| 0engurcnu||||||||txtrdacontentcrdamediacrrdacarrierMolecular Properties via Induced Current Densities /by Francesco Ferdinando Summa1st ed. 2024.Cham :Springer Nature Switzerland :Imprint: Springer,2024.1 online resource (164 pages)Springer Theses, Recognizing Outstanding Ph.D. Research,2190-5061Print version: Summa, Francesco Ferdinando Molecular Properties Via Induced Current Densities Cham : Springer,c2024 9783031601583 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.Springer Theses, Recognizing Outstanding Ph.D. Research,2190-5061Chemistry, Physical and theoreticalChemistryData processingAtomsMoleculesQuantum theoryChemistry, Physical and theoreticalMoleculesModelsTheoretical ChemistryComputational ChemistryAtomic, Molecular and Chemical PhysicsQuantum PhysicsPhysical ChemistryMolecular ModellingChemistry, Physical and theoretical.ChemistryData processing.Atoms.Molecules.Quantum theory.Chemistry, Physical and theoretical.MoleculesModels.Theoretical Chemistry.Computational Chemistry.Atomic, Molecular and Chemical Physics.Quantum Physics.Physical Chemistry.Molecular Modelling.541.2Summa Francesco Ferdinando1742555MiAaPQMiAaPQMiAaPQ9910865258703321Molecular Properties Via Induced Current Densities4169305UNINA