First-principles calculations of long-range intermolecular dispersion forces

This report reveals first-principles calculations of long-range intermolecular distribution efforts among two atoms or molecules as expressed in conditions of the C6 dipole-dipole distribution coefficients. In a group of publications, this has been shown by us which the complex linear polarization propagator method provides accurate ab initio and first-principles density functional theory values to the C6 distribution coefficients as compared to those noted during the literature. The chosen samples for that investigation of dispersion interactions in the electronic ground state are the noble gases, n-alkanes, polyacenes, azabenzenes, and C60. It really has been shown the fact that proposed method could also be used to discover dispersion energies for species of their respective excited electronic states. The C6 dispersion coefficients for the first p ? p* excited state of the azabenzene molecules have been obtained using the adopted method in the multiconfiguration self-consistent field approximation. The dispersion energy of the p ? p* excited state has a smaller footprint r than that of the ground state. It is discovered that the characteristic wavelengths ?1 defined in the London approximation of n-alkanes vary in a narrow variety and that creates it probable…

Contents: First-principles calculations of long-range intermolecular dispersion forces

1 Introduction
2 Theory of Long-Range Intermolecular Interactions
2.1 Long-Range Forces
2.1.1 van der Waals Forces
2.1.2 Casimir–Polder Forces
2.2 Classical Potential Energy
2.3 Quantum Mechanical Theory
3 First-Principles Methods
3.1 Hartree–Fock Method
3.2 Post Hartree–Fock Methods
3.3 Density Functional Theory
3.4 Complex Polarization Propagator Method
4 Summary of the Papers
Bibliography
List of Publications
Paper I
Paper II
Paper III…