C₆ Coefficients and Dipole Polarizabilities for All Atoms and Many Ions in Rows 1–6 of the Periodic Table

Abstract

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 C 6 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, C 6,XY ∝ [α X (0)α Y (0)] 0.73 , is found between C 6 coefficients and static polarizabilities α(0). The relationship C 6,XY = 2C 6,X C 6,Y /[(α X /α Y )C 6,Y + (α Y /α X )C 6,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.

Quantum-Mechanical Relation between Atomic Dipole Polarizability and the van der Waals Radius

“…[12]. They are obtained with timedependent density-functional theory and linear-response coupled-cluster calculations providing an accuracy of a few percent, which is comparable to the variation among different sets of experimental and theoretical results [14].…”

“…The atomic dipole polarizability, a quantity related to the strength of the dispersion interaction, can be accurately determined from both experiment and theory to an accuracy of a few percent for most elements in the periodic table [9][10][11][12][13][14]. In contrast, the determination of the atomic vdW radius is unambiguous for noble gases only, for which the vdW radius is defined as half of the equilibrium distance in the corresponding vdW-bonded homonuclear dimer [7,8].…”

Hydration Free Energies in the FreeSolv Database Calculated with Polarized Iterative Hirshfeld Charges

“…In these cases, Hirshfeld-I charges reach very large magnitudes and tend to overestimate the molecular dipole moment 51 , 52 . Several refinements to Hirshfeld-I were proposed, including embedding methods to stabilize (di)anions 32 , 33 or methods that do not rely on unstable ions 27 , 53 , 54 . To avoid difficulties with the unstable oxygen dianion, Hirshfeld-I charges were not computed for molecules containing phosphates and sulfonates.…”

Performance of CuII‐, PbII‐, and HgII‐Exchanged Mordenite in the Adsorption of I2, ICH3, H2O, CO, ClCH3, and Cl2: A Density Functional Study

“…[9][10][11] Also, Cu II -MOR has attracted tremendousa ttention for catalytic applications such as selective oxidation of methane. [24][25][26][27] Hg 2 + -exchanged mordenite could potentially be used in nuclear-safetya pplications:f rom at heoretical point of view,t he high polarizability of Hg 2 + [28,29] would favor the interaction with iodine molecules, which are also highlyp olarizable. Although Hg 2 + has not been yetc onsidered experimentally because of its toxicity,i nt his type of applications, Hg-containing materials remainc onfined in the filtering unit.…”