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020 _a9783031601590
_9978-3-031-60159-0
024 7 _a10.1007/978-3-031-60159-0
_2doi
050 4 _aQD450-801
072 7 _aPNRP
_2bicssc
072 7 _aSCI013050
_2bisacsh
072 7 _aPNRP
_2thema
100 1 _aSumma, Francesco Ferdinando.
_eauthor.
_4aut
_4http://id.loc.gov/vocabulary/relators/aut
_978727
245 1 0 _aMolecular Properties via Induced Current Densities
_h[electronic resource] /
_cby Francesco Ferdinando Summa.
250 _a1st ed. 2024.
264 1 _aCham :
_bSpringer Nature Switzerland :
_bImprint: Springer,
_c2024.
300 _aXVI, 152 p. 54 illus., 52 illus. in color.
_bonline resource.
336 _atext
_btxt
_2rdacontent
337 _acomputer
_bc
_2rdamedia
338 _aonline resource
_bcr
_2rdacarrier
347 _atext file
_bPDF
_2rda
490 1 _aSpringer Theses, Recognizing Outstanding Ph.D. Research,
_x2190-5061
505 0 _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.
520 _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.
650 0 _aChemistry, Physical and theoretical.
_965282
650 0 _aChemistry
_xData processing.
_969913
650 0 _aAtoms.
_968249
650 0 _aMolecules.
_968617
650 0 _aQuantum physics.
_966608
650 0 _aPhysical chemistry.
_965285
650 0 _aMolecules
_xModels.
_969914
650 1 4 _aTheoretical Chemistry.
_966619
650 2 4 _aComputational Chemistry.
_969915
650 2 4 _aAtomic, Molecular and Chemical Physics.
_974570
650 2 4 _aQuantum Physics.
_966608
650 2 4 _aPhysical Chemistry.
_965285
650 2 4 _aMolecular Modelling.
_969917
710 2 _aSpringerLink (Online service)
773 0 _tSpringer Nature eBook
776 0 8 _iPrinted edition:
_z9783031601583
776 0 8 _iPrinted edition:
_z9783031601606
776 0 8 _iPrinted edition:
_z9783031601613
830 0 _aSpringer Theses, Recognizing Outstanding Ph.D. Research,
_x2190-5061
_966370
856 4 0 _uhttps://doi.org/10.1007/978-3-031-60159-0
912 _aZDB-2-CMS
912 _aZDB-2-SXC
999 _c60749
_d60749