C6 dipole-dipole dispersion coefficients for the n-alkanes : Test of an additivity procedure

• The dipole-dipole dispersion coefficients for pairs of n-alkane molecules with six or less carbon atoms were studied. The calculations were based on the dynamic polarizabilities of the molecules on the imaginary frequency axis. The dynamic polarizabilities in turn were obtained from Kohn-Sham density-functional theory polarization propagator calculations using the hybrid B3LYP exchange-correlation functional. The results for the static polarizabilities of each molecule were decomposed into bond polarizabilities and values for the polarizabilities of the C-H and C-C bonds.

Subject headings

NATURVETENSKAP  -- Kemi -- Teoretisk kemi (hsv//swe)

NATURAL SCIENCES  -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)

Keyword

Approximation theory

Carbon

Chemical bonds

Dimers

Dispersions

Electron transitions

Integration

Molecules

Probability density function

Van der Waals forces

Casimir regions

Casimir-Polder potential

Dipole-dipole interactions

Dispersion coefficient

Paraffins

NATURAL SCIENCES

Publication and Content Type

ref (subject category)

art (subject category)