Ab initio calculation of structure and transport properties of He…X (X = Zn, Cd, Hg) van der Waals complexes

Abstract

The ground state ab initio CCSD(T) potential curves using various basis sets (aug-cc-pVXZ-PP (X = D, T, Q, 5)) is obtained for the dimers of helium with IIb group metals. The effect of the position of the (mid) bond-functions on the interaction energy is discussed. A Symmetry Adapted Perturbation Theory decomposition of the interaction energy is provided and the trends in the dimer stabilizing and destabilizing contributions are depicted. The spline fitted potential curves are applied together with rigorous statistical formulae in order to obtain the transport coefficients (viscosity coefficients, diffusion coefficients) and the second virial coefficient both for pure constituents and mixtures. The obtained theoretical results are compared with available experimental data. Molecular dynamics is used to obtain reliable values of the diffusion coefficients for all the systems under study.

First-Principles Interaction Analysis Assessment of the Manganese Cation in the Catalytic Activity of Glycosyltransferases

“…SAPT calculations with a monomer treatment at DFT or many-body perturbation theory level, commonly designated as SAPT­(DFT) and MBSAPT, respectively, were carried out in the SAPT2012 package. ,, SAPT­(DFT) and MBSAPT calculations on systems including Mn 2+ were performed using the open shell version as implemented by Żuchowski et al , All SAPT calculations utilized the full dimer integral transformation in dimer centered basis set (DC + BS) . The (mid)­bond centered basis functions (3s,3p,2d,2f) were placed between the metal atom and the closest atom of the other monomer. − The exponents were 0.9, 0.3, and 0.1 for s and p and 0.6 and 0.2 for d and f functions . SAPT­(DFT) uses an asymptotic correction (AC) of the exchange-correlation functional in the DFT calculations.…”

Ab initio X10+ground state potential curves of Pb⋯RG dimers (RG = He, Ne, Ar) including spin–orbit effects. Simulation of diffusion coefficients

“…This follows the trends found for RG 2 and Me-RG dimers. 5,6 The DKH2/CCSD(T)/dUTZ triplet ground state curves of PbÁ Á ÁHe, PbÁ Á ÁNe and PbÁ Á ÁAr are significantly deeper than the X2C/CCSD(T)/dUTZ closed shell curves, see Table 3. Hence, the dispersion interaction is considerably overestimated without including the spin-orbit effect (more than three times deeper potential wells and more than one Ångstro ¨m shorter equilibrium distances).…”

“…In this respect, the ground state potential curves of MeÁ Á ÁRG systems of the group 12 metals (Me = Zn, Cd, Hg) have been considered in detail. [3][4][5][6][7] Analogous studies have accounted for metal ions in RG 8,9 e.g. Ca + , Sr + , Rb + or Zn + and Na + .…”

“…The blue solid line u D,THEOR,corr is predicted by means of a corrected version of eqn (2) (as described within the Results section). The violet line (triangles) represents the dependence of the difference DD upon t c obtained from eqn(6). All values are multiplied by pressure.…”