Van der Waals molecules consisting of a zinc or cadmium atom interacting with an alkali-metal or alkaline-earth-metal atom

Zaremba-Kopczyk, Klaudia; Tomza, Michał

doi:10.1103/physreva.104.042816

Cited by 5 publications

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References 161 publications

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“… a For R e and D e , the values in Å and Kelvin, respectively, are extra given in parentheses. The used data sources are the following. b Reference . c Reference . d Reference . e Reference . f Reference . g Reference . …”

Section: Resultsmentioning

confidence: 99%

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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%

“…Interatomic potentials of (a) Mg 2 , Ca 2 , Sr 2 , and Ba 2 and of (b) Zn 2 , Cd 2 , and Hg 2 dimers. The vdW–QDO potentials are shown by solid lines, circles mark coupled-cluster calculations, ,, and crosses display experimental potential curves. − …”

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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Rydberg states of ZnAr complex

et al. 2022

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Construction of Zn atom ANO-R basis is described in Supplementary Information of Ref. [1]; consult also main paper [1] for general approach. Below, we just point the main steps of the construction of this basis. Primitive Gaussian functions were optimized for the relativistic exact two-component Hamiltonian (X2C) using Gaussian model of the nite nucleus. General contraction scheme was based on the atomic natural orbitals (ANO) being the eigenfunctions of the averaged density matrix constructed from manyelectron XMS-CASPT2 states, where complete active space (4s4p5s5p4d6s) 2 was used.No IPEA shift was used in CASPT2 method. Only 3d closed shell was correlated in CASPT2 calculations. Basis is devised to describe ground and excited states of Zn atom up to the (4s6s) 1 S [2]. The exponents and contraction coecients of new Zn atom ANO-R basis [1] with spectroscopic functions are presented within Molcas format in the text le included in Supplemental Material. S2. Size-consistency errorsCalculation of the correct PECs demands from the quantum chemistry method to be size consistent. The concept of size consistency in its original form [3] states that the energy of the composite system E(A...B), in which the subsystems A and B do not interact, is equal to the sum of energies of the subsystems E(A) + E(B). From this point of view the CASSCF, CCSD and CCSD(T) methods applied to the states of ZnAr are size-consistent. At the same time, the CASPT2 theory [4,5] is considered to be almost size consistent [6]. This slight size-inconsistency of CASPT2 is ascribed to certain choice of the multipartitioning of the zero-order Hamiltonian leading to the appearance of non-additive terms [7,8]. In this work we have calculated the size-CONTACT Andrzej K¦dziorski.

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Chemical reactions of ultracold alkaline-earth-metal diatomic molecules

Ladjimi,

Tomza

2023

Phys. Rev. A

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Van der Waals molecules consisting of a zinc or cadmium atom interacting with an alkali-metal or alkaline-earth-metal atom

Cited by 5 publications

References 161 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

Rydberg states of ZnAr complex

Chemical reactions of ultracold alkaline-earth-metal diatomic molecules

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