Study of the weakly bound pair Helium–Krypton: Interatomic potential, interaction hyperpolarizabilities and hyperRayleigh spectra

Godet, Jean‐Luc; El-Kader, M.S.A.; Maroulis, George; Haskopoulos, Anastasios

doi:10.1016/j.jqsrt.2023.108641

Cited by 2 publications

(2 citation statements)

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“…The helium dimer is excluded from the analysis because the quantum nature of helium requires a special treatment (see Methods), but accurate second virial coefficients for helium based on more elaborate computations have been reported elsewhere. , For systems other than the helium dimer, there apparently is a progressive improvement of the second virial coefficient estimates with the increasing quality of QM potential, ending with the CCSDT(Q)/CBS that includes relativistic corrections, which provides the most accurate predictions of second virial coefficients (Figure ). Likewise, Lennard-Jones 14-7 and Tang–Toennies potentials fitted on these QM data also perform well and close to the potentials published earlier ,,,,, using the same CCSDT(Q)/CBS reference data (Table S25).…”

Section: Resultssupporting

confidence: 81%

“…76,77 For systems other than the helium dimer, there apparently is a progressive improvement of the second virial coefficient estimates with the increasing quality of QM potential, ending with the CCSDT(Q)/CBS that includes relativistic corrections, which provides the most accurate predictions of second virial coefficients (Figure 2). Likewise, Lennard-Jones 14-7 and Tang−Toennies potentials fitted on these QM data also perform well and close to the potentials published earlier 20,60,61,92,96,97 using the same CCSDT(Q)/CBS reference data (Table S25).…”

Section: Second Virial Coefficients Tables S14−s25supporting

confidence: 81%

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Impact of Combination Rules, Level of Theory, and Potential Function on the Modeling of Gas- and Condensed-Phase Properties of Noble Gases

Kříž,

van Maaren,

van der Spoel

2024

J. Chem. Theory Comput.

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The systems of noble gases are particularly instructive for molecular modeling due to the elemental nature of their interactions. They do not normally form bonds nor possess a (permanent) dipole moment, and the only forces determining their bonding/clustering stems from van der Waals forces� dispersion and Pauli repulsion, which can be modeled by empirical potential functions. Combination rules, that is, formulas to derive parameters for pair potentials of heterodimers from parameters of corresponding homodimers, have been studied at length for the Lennard-Jones 12-6 potentials but not in great detail for other, more accurate, potentials. In this work, we examine the usefulness of nine empirical potentials in their ability to reproduce quantum mechanical (QM) benchmark dissociation curves of noble gas dimers (He, Ne, Ar, Kr, and Xe homo-and heterodimers), and we systematically study the efficacy of different permutations of combination relations for each parameter of the potentials. Our QM benchmark comprises dissociation curves computed by several different coupled cluster implementations as well as symmetry-adapted perturbation theory. The two-parameter Lennard-Jones potentials were decisively outperformed by more elaborate potentials that sport a 25−30 times lower root-mean-square error (RMSE) when fitted to QM dissociation curves. Very good fits to the QM dissociation curves can be achieved with relatively inexpensive four-or even three-parameter potentials, for instance, the damped 14-7 potential (Halgren,

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