C6 Coefficients and Dipole Polarizabilities for All Atoms and Many Ions in Rows 1-6 of the Periodic Table.
Using time-dependent density functional theory (TDDFT) with exchange kernels, we calculate and test imaginary frequency-dependent dipole polarizabilities for all atoms and many ions in rows 1-6 of the periodic table. These are then integrated over frequency to produce C6 coefficients. Results are presented under different models: straight TDDFT calculations using two different kernels; "benchmark" TDDFT calculations corrected by more accurate quantum chemical and experimental data; and "benchmark" TDDFT with frozen orbital anions. Parametrizations are presented for 411+ atoms and ions, allowing results to be easily used by other researchers. A curious relationship, C6,XY ∝ [αX(0)αY(0)](0.73), is found between C6 coefficients and static polarizabilities α(0). The relationship C6,XY = 2C6,XC6,Y/[(αX/αY)C6,Y + (αY/αX)C6,X] is tested and found to work well (<5% errors) in ∼80% of the cases, but can break down badly (>30% errors) in a small fraction of cases.
Qld Micro- and Nanotechnology Centre, Griffith University , Nathan, Queensland 4111, Australia.
Tim
T
Gould
Department of Physical and Theoretical Chemistry, Faculty of Natural Sciences, Comenius University in Bratislava , Mlynská Dolina, Ilkovičova 6, SK-84215 Bratislava, Slovakia.|Institute of Inorganic Chemistry, Slovak Academy of Sciences , Dúbravská cesta 9, SK-84236 Bratislava, Slovakia.
Tomáš
T
Bučko