Benchmark potential energy curve for collinear H3

Ferenc, Dávid; Mátyus, Edit

doi:10.1016/j.cplett.2022.139734

Cited by 7 publications

(7 citation statements)

References 49 publications

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“…To the best of our knowledge, the Bethe logarithm is evaluated for the first time for a point on a reactive PES. In the equilibrium configuration of the H 3 complex, the three hydrogen atoms are collinear [51]. The computation was carried out near the equlibrium geometry with R H2 = 1.4 bohr and the distance of the third H atom from the center of mass of the H 2 fragment was R H•••H2 = 6.442 bohr.…”

Section: Table III Collects Original Results Computed In This Workmentioning

confidence: 99%

Evaluation of the Bethe logarithm: from atom to chemical reaction

Ferenc¹,

Mátyus²

2022

Preprint

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Section: Table III Collects Original Results Computed In This Workmentioning

confidence: 99%

Evaluation of the Bethe logarithm: from atom to chemical reaction

Ferenc¹,

Mátyus²

2022

Preprint

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“…To the best of our knowledge, the Bethe logarithm is evaluated for the first time for a point on a reactive potential energy surface. In the equilibrium configuration of the H 3 complex, the three hydrogen atoms are collinear . The computation was carried out near the equilibrium geometry with R H 2 = 1.4 bohr and the distance of the third H atom from the center of mass of the H 2 fragment was R H···H 2 = 6.442 bohr.…”

Section: Numerical Resultsmentioning

confidence: 99%

Evaluation of the Bethe Logarithm: From Atom to Chemical Reaction

Ferenc

Mátyus

2023

J. Phys. Chem. A

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A general computational scheme for the (nonrelativistic) Bethe logarithm is developed, opening the route to "routine" evaluation of the leading-order quantum electrodynamics correction (QED) relevant for spectroscopic applications for small polyatomic and polyelectronic molecular systems. The implementation relies on the Schwartz method and minimization of a Hylleraas functional. In relation with electronically excited states, a projection technique is considered, which ensures positive definiteness of the functional over the entire parameter (photon momentum) range. Using this implementation, the Bethe logarithm is converged to a relative precision better than 1:10 3 for selected electronic states of the two-electron H 2 and H 3 + , and the three-electron He 2 + and H+H 2 molecular systems. The present work focuses on nuclear configurations near the local minimum of the potential energy surface, but the computations can be repeated also for other structures.

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“…The outlined algorithm has been implemented in the QUANTEN computer program, which is used as a molecular physics 'platform' for pre-Born-Oppenheimer, non-adiabatic, upper-and lowerbound, perturbative-and variational relativistic developments [29][30][31][32][42][43][44][45][46][47][48][49][50][51][52]. Hartree atomic units are used, and the speed of light is c = α −1 a 0 E h / with α −1 = 137.035 999 084 [53].…”

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confidence: 99%