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Introduction
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An electron force field
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Contents
Development of an electron force field. I. Low Z atoms and hydrocarbons, and matter at extreme conditions
Subsections
Introduction
General theory of the eFF
Energy expression
Bonding comes from balancing kinetic energy and electrostatics
Pauli principle causes same spin electrons to repel; a parameterization
Validation against ground state systems
Tetrahedral carbon forms bonds to other carbons and hydrogen
Carbon forms multiple bonds, with a preference for
bonding
Conformational analysis of hydrocarbon geometries
Methyl cation, radical, and anion
Homolytic versus heterolytic bond cleavage
Carbocation rearrangements
Allowed versus forbidden reactions of hydrogen
Ionic and multicenter bonds
Application to matter at extreme conditions
Dissociation and ionization of warm dense hydrogen
Dynamics of the Auger process in hydrocarbons
Conclusion
Appendix A: Derivation of Pauli function terms
Appendix B: Derivation of the Saha equation
Appendix C: Hartree-Fock orbital energies versus photoelectron energies
Julius 2008-04-29
bonding