Molecular Properties via Induced Current Densities

Erscheinungsjahr 2025
ISBN: 978-3-031-60161-3
Verlag: Springer

Buch, Englisch, 152 Seiten, Format (B × H): 155 mm x 235 mm, Gewicht: 296 g

Reihe: Springer Theses

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.

Zielgruppe

Research

Autoren/Hrsg.

Summa, Francesco Ferdinando

Fachgebiete

• Naturwissenschaften Chemie Physikalische Chemie Quantenchemie, Theoretische Chemie
• Naturwissenschaften Physik Quantenphysik Atom- und Molekülphysik
• Naturwissenschaften Chemie Chemie Allgemein Chemometrik, Chemoinformatik
• Naturwissenschaften Biowissenschaften Molekularbiologie

Inhaltsverzeichnis

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.

Über Autor(innen)

Francesco F. Summa was born in Potenza (Italy) on 26/11/1994. He received his bachelor degree in Chemistry on Dicember 20, 2016 with a grade of 106/110 and a thesis with title: ”Thermodynamics of Degradation of Diethyl Ether as a Solvent in LiO2 Cells” under the supervision of Prof. S. Brutti. He received his master degree in Chemistry on October 18, 2018 with a grade of 110/110 cum laude and a thesis with title: ”Methods and Models in Relativistic Quantum Chemistry” under the supervision of Prof. Decio Cocolicchio. He received the PhD degree from the University of Salerno under the supervision of Prof. R. Zanasi, Prof. G. Monaco and Prof. P. Lazzeretti on February 8 2023. His research interest is the study of molecular response given by electromagnetic perturbations through induced static or dynamic current densities vector fields. Francesco F. Summa is author of 25 publications on international scientific journals. He was editor of the book entitled ”La chimica in Civiltà delle macchine di Leonardo Sinisgalli ” together with Prof. M. D’Auria of the University of Basilicata. He also provides assistance to the Molecular Quantum Mechanics course for the master degree in Chemistry at the University of Salerno.