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Electrostatics at the Molecular Level

Ulrich Zűrcher


Electrostatic forces are essential for the hierarchical structure of matter: electrons are bound to the atomic nucleus by electrostatic forces; atoms carry (partial) charges and ions with opposite charges attract and form (chemical) bonds. Small residual electrostatic forces between molecules allow them to form macroscopic structures such as crystals. Electrostatics at the Molecular Level begins with the basics and then dives deeper into the topic, with the aim to familiarize the reader with electrostatic forces at the atomic and molecular level. The purpose of this text is not to find the most accurate calculation of bond length and binding energies. It focusses, rather, on a discussion of appropriate scales (for mass, time and length, among others).

About Editors

Ulrich Zürcher earned a PhD in theoretical physics from the University of Basel in Switzerland in 1989. He took several postdoctoral positions in theoretical physical chemistry (at the Massachusetts Institute of Technology and at Boston University) and statistical physics (at Clarkson University and now at the University of Michigan). He then began teaching at the undergraduate level: first at the University of Rhode Island and since 2003 at Cleveland State University. He was promoted to associate professor in 2010 and to professor in 2017.

Table of Contents

1 Introduction
1.1 Coulomb forces at the macroscopic level
1.2 Coulomb forces at the microscopic level
1.3 Semi-empirical forces in molecular systems

2 Physical Principles
2.1 Forces, potential energy, and equilibrium
2.2 Many-particle system
2.3 Statistical physics
2.4 Electromagnetic waves
2.5 Quantum mechanics
2.5.1 Particles
2.5.2 Electromagnetic waves
2.6 Order of magnitudes and units
3 Electrostatics
3.1 Point charges
3.2 Continuous charge distribution
3.2.1 Poisson equation
3.3 Multipole expansion
3.3.1 Electric dipoles
3.4 Scaled units

4 Properties of Atoms
4.1 Hydrogen atom
4.2 Hydrogen atom in static fields
4.2.1 Electric fields
4.2.2 Magnetic fields
4.3 Electronic transition
4.4 Many-electron atoms
4.4.1 Atom in a uniform electric field
4.4.2 Polarization
4.4.3 Rigidity of atoms

5 Properties of Small Molecules
5.1 Charge distribution in molecules
5.2 Intra-molecular forces
5.2.1 Attractive forces
5.2.2 Dispersion forces
5.2.3 Repulsion
5.3 Chemical bonds in molecules
5.3.1 Sodium chloride
5.3.2 Water
5.4 Multipole moments
5.4.1 Dipole moment
5.4.2 Quadrupole moment
5.4.3 Octupole moment

6 Intermolecular Forces
6.1 Formation of crystals
6.2 Water dimer
6.3 Hydrogen bond
6.4 Dimer orientation
6.5 Future directions


Paperback ISBN: 9780750329453

Ebook ISBN: 9781643271859

DOI: 10.1088/978-1-64327-186-6

Publisher: Morgan & Claypool Publishers


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