Potential Energy Curves of NaK Molecule from All-Electron Multireference-Coupled Cluster Calculations

Musiał, Monika; Skupin, Patrycja; Motyl, Anna

doi:10.1016/bs.aiq.2015.04.003

Cited by 4 publications

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“…Recently − we studied dissociation process via the CC theory − for the alkali metal diatomics. The correct description of the potential energy curves (PECs) for the single bond is still a challenge for quantum chemistry methods, , since the homolytic dissociation of a single bond results in the disintegration of the closed-shell molecule into open-shell fragments.…”

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confidence: 99%

Potential Energy Curves for the Low-Lying Electronic States of K₂⁺ from ab Initio Calculations with All Electrons Correlated

2017

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The electron affinity (EA) calculations based on the equation-of-motion coupled cluster method proved to be an efficient scheme in the treatment of potential energy curves (PECs) for alkali molecular ions, Me. The EA approach provides description of states obtained by an attachment of one electron to the reference, which for the Me is a doubly ionized Me system. The latter has a very concrete advantage in the calculations of the PECs, since it dissociates into the closed-shell fragments (Me → Me + Me); hence, the restricted Hartree-Fock reference can be used in the whole range of interatomic distances. In this work accurate PECs and spectroscopic constants are obtained for the six lowest-lying electronic states of the K ion. The relativistic effects are included by adding appropriate terms of the Douglas-Kroll Hamiltonian to the one-electron integrals.

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Section: Introductionmentioning

confidence: 99%

Potential Energy Curves for the Low-Lying Electronic States of K₂⁺ from ab Initio Calculations with All Electrons Correlated

2017

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Fock space coupled cluster study of the 1¹Π_g state of the Li₂ molecule

2016

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Born–Oppenheimer potential energy curves of NaK from the optimised atomic basis sets

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Potential Energy Curves of NaK Molecule from All-Electron Multireference-Coupled Cluster Calculations

Cited by 4 publications

References 64 publications

Potential Energy Curves for the Low-Lying Electronic States of K₂⁺ from ab Initio Calculations with All Electrons Correlated

Potential Energy Curves for the Low-Lying Electronic States of K₂⁺ from ab Initio Calculations with All Electrons Correlated

Fock space coupled cluster study of the 1¹Π_g state of the Li₂ molecule

Born–Oppenheimer potential energy curves of NaK from the optimised atomic basis sets

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Potential Energy Curves of NaK Molecule from All-Electron Multireference-Coupled Cluster Calculations

Cited by 4 publications

References 64 publications

Potential Energy Curves for the Low-Lying Electronic States of K2+ from ab Initio Calculations with All Electrons Correlated

Potential Energy Curves for the Low-Lying Electronic States of K2+ from ab Initio Calculations with All Electrons Correlated

Fock space coupled cluster study of the 11Π g state of the Li2 molecule

Born–Oppenheimer potential energy curves of NaK from the optimised atomic basis sets

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Potential Energy Curves for the Low-Lying Electronic States of K₂⁺ from ab Initio Calculations with All Electrons Correlated

Potential Energy Curves for the Low-Lying Electronic States of K₂⁺ from ab Initio Calculations with All Electrons Correlated

Fock space coupled cluster study of the 1¹Π_g state of the Li₂ molecule