The van der Waals potentials of MgCa, MgSr, MgBa, CaSr, CaBa, and SrBa

Lü, Wei; Li, P.; Tang, K. T.

doi:10.1016/j.cplett.2015.07.004

Cited by 8 publications

(3 citation statements)

References 22 publications

(37 reference statements)

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“…Another class of vdW systems where TTS potentials work well consists of Me 2 dimers, with Me = Mg, Ca, Sr, Ba, Zn, Cd, and Hg. Although such systems are not purely vdW-bonded, it was demonstrated that their interatomic potentials can be also well described by the TT potential. ,− Moreover, the potentials of the group II dimers also obey the principle of corresponding states, albeit the underlying potential shape is distinct from that of noble-gas dimers. − The only exception is the Be–Be dimer, which has been a longstanding puzzle for quantum chemistry. The potential curve of Be 2 has a remarkably different shape in the long-range region, compared to other alkaline-earth elements .…”

Section: Resultsmentioning

confidence: 99%

Universal Pairwise Interatomic van der Waals Potentials Based on Quantum Drude Oscillators

Khabibrakhmanov,

Fedorov,

Tkatchenko

2023

J. Chem. Theory Comput.

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Repulsive short-range and attractive long-range van der Waals (vdW) forces play an appreciable role in the behavior of extended molecular systems. When using empirical force fields, the most popular computational methods applied to such systems, vdW forces are typically described by Lennard-Jones-like potentials, which unfortunately have a limited predictive power. Here, we present a universal parameterization of a quantum-mechanical vdW potential, which requires only two free-atom propertiesthe static dipole polarizability α1 and the dipole–dipole C 6 dispersion coefficient. This is achieved by deriving the functional form of the potential from the quantum Drude oscillator (QDO) model, employing scaling laws for the equilibrium distance and the binding energy, and applying the microscopic law of corresponding states. The vdW–QDO potential is shown to be accurate for vdW binding energy curves, as demonstrated by comparing to the ab initio binding curves of 21 noble-gas dimers. The functional form of the vdW–QDO potential has the correct asymptotic behavior at both zero and infinite distances. In addition, it is shown that the damped vdW–QDO potential can accurately describe vdW interactions in dimers consisting of group II elements. Finally, we demonstrate the applicability of the atom-in-molecule vdW–QDO model for predicting accurate dispersion energies for molecular systems. The present work makes an important step toward constructing universal vdW potentials, which could benefit (bio)molecular computational studies.

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Section: Resultsmentioning

confidence: 99%

Universal Pairwise Interatomic van der Waals Potentials Based on Quantum Drude Oscillators

Khabibrakhmanov,

Fedorov,

Tkatchenko

2023

J. Chem. Theory Comput.

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“…Paper PCCP gas dimers, 35 the alkaline earth dimers, [36][37][38][39][40][41] and of a number of other Zn, Cd and Hg containing dimers. [42][43][44][45][46][47] An important theoretical development is the surface integral method for the exchange energy.…”

Section: The Potential Modelmentioning

confidence: 99%

“…19 Thus the parameters of the original TT potentialare all uniquely determined. This procedure provides an excellent description of all the homonuclear and heteronuclear rare gas dimers, 35 the alkaline earth dimers, 36–41 and of a number of other Zn, Cd and Hg containing dimers. 42–47…”

Section: The Potential Modelmentioning

confidence: 99%

An accurate potential model for the a³Σ_u⁺ state of the lithium dimer

Sheng

Tang

2022

Phys. Chem. Chem. Phys.

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Relativistic treatment of alkaline earth dimers in the presence of non-central molecular potential in N-dimensions

Durmus

Özfidan

2021

Chemical Physics

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The van der Waals potentials of MgCa, MgSr, MgBa, CaSr, CaBa, and SrBa

Cited by 8 publications

References 22 publications

Universal Pairwise Interatomic van der Waals Potentials Based on Quantum Drude Oscillators

Universal Pairwise Interatomic van der Waals Potentials Based on Quantum Drude Oscillators

An accurate potential model for the a³Σ_u⁺ state of the lithium dimer

Relativistic treatment of alkaline earth dimers in the presence of non-central molecular potential in N-dimensions

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The van der Waals potentials of MgCa, MgSr, MgBa, CaSr, CaBa, and SrBa

Cited by 8 publications

References 22 publications

Universal Pairwise Interatomic van der Waals Potentials Based on Quantum Drude Oscillators

Universal Pairwise Interatomic van der Waals Potentials Based on Quantum Drude Oscillators

An accurate potential model for the a3Σu+ state of the lithium dimer

Relativistic treatment of alkaline earth dimers in the presence of non-central molecular potential in N-dimensions

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An accurate potential model for the a³Σ_u⁺ state of the lithium dimer