Atomic C 6 dispersion coefficients : A four-component relativistic Kohn-Sham study

• We present C 6 homo- and heteroatomic dispersion coefficients for all closed-shell atoms of the periodic table based on dipole-dipole polarizabilities at imaginary frequencies calculated using our recent extension of the complex polarization propagator approach to the four-component relativistic Kohn-Sham approach. Lack of proper reference data bars definite conclusions as to which density functional shows the overall best performance, and we therefore call for state-of-the-art wave function-based correlated calculations of dispersion coefficients. Scalar relativistic effects are significant already for elements as light as zinc, whereas spin-orbit effects must be taken into account only for very heavy elements.

Ämnesord

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

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

Nyckelord

C6 dispersion coefficient

density functional theory

relativistic effects

van der Waals interaction

Closed shell atoms

Complex polarization propagator

Density functionals

Dipole-dipole

Dispersion coefficient

Heavy elements

Imaginary frequency

Periodic table

Polarizabilities

Reference data

Scalar-relativistic effects

Spin-orbit effects

Van Der Waals interactions

Boltzmann equation

Chemical elements

Relativity

Van der Waals forces

Atoms

TECHNOLOGY

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