Quasicrossings of potential curves in the two-Coulomb-center problem

Khmara, V. M.; Hnatič, Michal; Lazur, V. Yu.; Reity, O. K.

doi:10.1140/epjd/e2017-80227-2

Cited by 3 publications

(2 citation statements)

References 36 publications

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“…[16,17] The computed spectra and PESs of H 2 + have also been used to model covalent bonding, [18] and in experimental observations of molecular properties. [19][20][21] Both the lower-and higher-lying states of the H 2 + have been recently computed using semiclassical approximations, [22][23][24] and variational approaches. [25] The solutions of the H 2 + molecule ion problem have been also analyzed in terms of hypergeometric functions, [26] the Heun confluent functions, [27,28] and Coulomb Sturmians.…”

Section: Introductionmentioning

confidence: 99%

Highly Accurate Potential Energy Curves for the Hydrogen Molecular Ion

Fernández

García

2021

ChemistrySelect

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Potential energy curves of the hydrogen molecular ion in the Born-Oppenheimer approximation are computed by means of the Riccati-Padé method (RPM). The convergence properties of the method are analysed for different states. The equilibrium internuclear distance, as well as the corresponding electronic plus nuclear energy, and the associated separation constants, are computed to 40 digits of accuracy for several bound states. For the ground state the same parameters are computed with more than 100 digits of accuracy. Additional benchmark values of the electronic energy at different internuclear distances are given for several additional states. The software implementation of the RPM is given under a free software license. The results obtained in the present work are the most accurate available so far, and further additional benchmarks are made available through the software provided.

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Section: Introductionmentioning

confidence: 99%

Highly Accurate Potential Energy Curves for the Hydrogen Molecular Ion

Fernández

García

2021

ChemistrySelect

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“…The computed spectra and PESs of H + 2 have also been used to model covalent bonding [18], and in experimental observations of molecular properties [19][20][21]. Both the lowerand higher-lying states of the H + 2 have been recently computed using semiclassical approximations [22][23][24], and variational approaches [25]. The solutions of the H + 2 molecule ion problem have been also analyzed in terms of hypergeometric functions [26], the Heun confluent functions [27,28], and Coulomb Sturmians [29,30].…”

Section: Introductionmentioning

confidence: 99%

Highly accurate potential energy curves for the hydrogen molecule ion

Fernández,

Garcia

2021

Preprint

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Potential energy surfaces of the hydrogen molecular ion H + 2 in the Born-Oppenheimer approximation are computed by means of the Riccati-Padé method (RPM). The convergence properties of the method are analyzed for different states. The equilibrium internuclear distance, as well as the corresponding electronic plus nuclear energy, and the associated separation constants, are computed to 40 digits of accuracy for several bound states. For the ground state the same parameters are computed with more than 100 digits of accuracy.Additional benchmark values of the electronic energy at different internuclear distances are given for several additional states. The software implementation of the RPM is given under a free software license. The results obtained in the present work are the most accurate available so far, and further additional benchmarks are made available through the software provided.

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Semiclassical Treatment of High-Lying Electronic States of H₂⁺

Price

Greene

2018

J. Phys. Chem. A

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This work reports quantum mechanical and semiclassical WKB calculations for energies and wave functions of high-lying 2 Σ states of H + 2 in atomic units. The highlying states presented lie in an unexplored regime, corresponding asymptotically to H (n ≤ 145) plus a proton, with R ≤ 120, 000 a 0 . We compare quantum mechanical energies, spectroscopic constants, dipole matrix elements, and phases with semiclassical results and demonstrate a good level of agreement. The quantum mechanical phases are determined by using Milne's phase-amplitude procedure. Our semiclassical energies for low-lying states are compared with those published previously in the literature.

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Quasicrossings of potential curves in the two-Coulomb-center problem

Cited by 3 publications

References 36 publications

Highly Accurate Potential Energy Curves for the Hydrogen Molecular Ion

Highly Accurate Potential Energy Curves for the Hydrogen Molecular Ion

Highly accurate potential energy curves for the hydrogen molecule ion

Semiclassical Treatment of High-Lying Electronic States of H₂⁺

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Quasicrossings of potential curves in the two-Coulomb-center problem

Cited by 3 publications

References 36 publications

Highly Accurate Potential Energy Curves for the Hydrogen Molecular Ion

Highly Accurate Potential Energy Curves for the Hydrogen Molecular Ion

Highly accurate potential energy curves for the hydrogen molecule ion

Semiclassical Treatment of High-Lying Electronic States of H2+

Contact Info

Product

Resources

About

Semiclassical Treatment of High-Lying Electronic States of H₂⁺