04016nam a22005775i 4500001001800000003000900018005001700027007001500044008004100059020003700100024003500137050001400172072001700186072002300203072001600226100009700242245011200339250001800451264006900469300006500538336002600603337002600629338003600655347002400691490007200715505025500787520163001042650004802672650003902720650001802759650002202777650002802799650003102827650003002858650003402888650003602922650005102958650002803009650003103037650003203068710003403100773002603134776003603160776003603196776003603232830007903268856004603347912001403393912001403407999001703421978-3-031-60159-0DE-He21320251030112313.0cr nn 008mamaa240615s2024    sz |    s    |||| 0|eng d  a97830316015909978-3-031-60159-07 a10.1007/978-3-031-60159-02doi 4aQD450-801 7aPNRP2bicssc 7aSCI0130502bisacsh 7aPNRP2thema1 aSumma, Francesco Ferdinando.eauthor.4aut4http://id.loc.gov/vocabulary/relators/aut97872710aMolecular Properties via Induced Current Densitiesh[electronic resource] /cby Francesco Ferdinando Summa.  a1st ed. 2024. 1aCham :bSpringer Nature Switzerland :bImprint: Springer,c2024.  aXVI, 152 p. 54 illus., 52 illus. in color.bonline resource.  atextbtxt2rdacontent  acomputerbc2rdamedia  aonline resourcebcr2rdacarrier  atext filebPDF2rda1 aSpringer Theses, Recognizing Outstanding Ph.D. Research,x2190-50610 aIntroduction -- 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.  aThis 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. 0aChemistry, Physical and theoretical.965282 0aChemistryxData processing.969913 0aAtoms.968249 0aMolecules.968617 0aQuantum physics.966608 0aPhysical chemistry.965285 0aMoleculesxModels.96991414aTheoretical Chemistry.96661924aComputational Chemistry.96991524aAtomic, Molecular and Chemical Physics.97457024aQuantum Physics.96660824aPhysical Chemistry.96528524aMolecular Modelling.9699172 aSpringerLink (Online service)0 tSpringer Nature eBook08iPrinted edition:z978303160158308iPrinted edition:z978303160160608iPrinted edition:z9783031601613 0aSpringer Theses, Recognizing Outstanding Ph.D. Research,x2190-506196637040uhttps://doi.org/10.1007/978-3-031-60159-0  aZDB-2-CMS  aZDB-2-SXC  c60749d60749