Sökning: "Bo Sernelius"

Hittade 2 avhandlingar innehållade orden Bo Sernelius.

1. 1. First-principles calculations of long-range intermolecular dispersion forces

   Författare :Auayporn Jiemchooroj; Bo E. Sernelius; Irina Yakimenko; Linköpings universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; van der Waals forces; dispersion forces; intermolecular interactions; dispersion coefficients; polarizability; Physics; Fysik;

   Sammanfattning : This work presents first-principles calculations of long-range intermolecular dispersion energies between two atoms or molecules as expressed in terms of the C6 dipole-dipole dispersion coefficients. In a series of publications, it has been shown by us that the complex linear polarization propagator method provides accurate ab initio and first-principles density functional theory values of the C6 dispersion coefficients in comparison with those reported in the literature. LÄS MER

3. 2. Long-range intermolecular dispersion forces and circular dichroism spectra from first-principles calculations

   Författare :Auayporn Jiemchooroj; Bo Sernelius; Patrick Norman; Kenneth Ruud; Linköpings universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; van der Waals forces; dispersion forces; dispersion coefficients; polarizability; electronic circular dichroism; Physics; Fysik;

   Sammanfattning : This work presents first-principles calculations of long-range intermolecular dispersion energies between two atoms or molecules and of electronic circular dichroism spectra of chiral molecules. The former is expressed in terms of the C6 dipole-dipole dispersion coefficients Δε, and the latter is given in terms of the extinction coefficient. LÄS MER