Muonic alchemy: Transmuting elements with the inclusion of negative muons

Moncada, Félix; Cruz, Daniel; Reyes, Andrés

doi:10.1016/j.cplett.2012.04.062

Cited by 20 publications

(30 citation statements)

References 46 publications

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“…Calculations for muonic systems can be performed accurately at the APMO‐DFT level neglecting the μ ‐electron correlation functional,

E_{c}^{μ e^{-}}

, since MP2 and FCI calculations on muonic atoms have suggested that the μ ‐electron correlation contribution is negligible …”

Section: Apmo Wavefunction Methodsmentioning

confidence: 99%

“…Alternatively, the even‐tempered scheme has been employed to construct nuclear, muonic, and positronic basis sets . In this scheme, the exponents, ζ i , of a set of n uncontracted GTFs of a given angular momentum are calculated as

ζ_{i} = α \times β^{i} i = 1, \dots, n .

…”

Section: Apmo Wavefunction Methodsmentioning

confidence: 99%

“…To explain these observations, they proposed that the muon in 4 He μ screened perfectly one positive charge of the He nucleus so that the orbiting electron in 4 He μ experienced effectively the attraction of one positive nuclear charge. Inspired by these results, we analyzed the electronic and muonic structure of atoms and molecules with the APMO approach . APMO‐HF calculations showed that the muonic density in 4 He μ is much more localized around the He nucleus than the electronic density, with average radii of 3.69 × 10 −3 a.u.…”

Section: Applications Of Apmo Methodsmentioning

confidence: 99%

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The any particle molecular orbital approach: A short review of the theory and applications

Reyes

Moncada

Charry

2018

Int J of Quantum Chemistry

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The any particle molecular orbital (APMO) approach extends regular electronic structure methods to study atomic and molecular systems in which electrons and other particles are treated simultaneously as quantum waves. A number of electronic structure methodologies have been extended under the APMO framework and applied to investigate nuclear quantum effects including isotope effects and nuclear delocalization and to calculate proton binding energies and affinities. In addition, APMO methodologies have been employed to analyze physical and chemical properties of atomic and molecular systems containing exotic subatomic particles.

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“…Calculations for muonic systems can be performed accurately at the APMO‐DFT level neglecting the μ ‐electron correlation functional,

E_{c}^{μ e^{-}}

, since MP2 and FCI calculations on muonic atoms have suggested that the μ ‐electron correlation contribution is negligible …”

Section: Apmo Wavefunction Methodsmentioning

confidence: 99%

ζ_{i} = α \times β^{i} i = 1, \dots, n .

…”

Section: Apmo Wavefunction Methodsmentioning

confidence: 99%

Section: Applications Of Apmo Methodsmentioning

confidence: 99%

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The any particle molecular orbital approach: A short review of the theory and applications

Reyes

Moncada

Charry

2018

Int J of Quantum Chemistry

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“…Restricted HF (RHF) equations were implemented in the original code 60 which was further extended to include inter-particle correlations at MP2 level, 61 and to remove the translational contamination at HF level. 65 The main novelty of the APMO implementation lies in its capability of describing systems containing any combination of quantum species (e.g., different isotopes), allowing to deal with exotic species such as positronic and muonic molecules and atoms. 65 Further extensions with the PARAKATA code 66 (the LOWDIN package 67 ) allow to describe the quantum particles with the unrestricted-HF approximation and using either DFT or auxiliary perturbation theory (ADPT), and to carry out calculations with electron propagator theory (EPT).…”

Section: Introductionmentioning

confidence: 99%

“…65 The main novelty of the APMO implementation lies in its capability of describing systems containing any combination of quantum species (e.g., different isotopes), allowing to deal with exotic species such as positronic and muonic molecules and atoms. 65 Further extensions with the PARAKATA code 66 (the LOWDIN package 67 ) allow to describe the quantum particles with the unrestricted-HF approximation and using either DFT or auxiliary perturbation theory (ADPT), and to carry out calculations with electron propagator theory (EPT). 68 In this paper, we present the first applications of the APMO-MOLPRO interface.…”

Section: Introductionmentioning

confidence: 99%

Including nuclear quantum effects into highly correlated electronic structure calculations of weakly bound systems

Aguirre

Villarreal

Delgado‐Barrio

et al. 2013

The Journal of Chemical Physics

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An interface between the APMO code and the electronic structure package MOLPRO is presented. The any particle molecular orbital APMO code [González et al., Int. J. Quantum Chem. 108, 1742 implements the model where electrons and light nuclei are treated simultaneously at Hartree-Fock or second-order Möller-Plesset levels of theory. The APMO-MOLPRO interface allows to include highlevel electronic correlation as implemented in the MOLPRO package and to describe nuclear quantum effects at Hartree-Fock level of theory with the APMO code. Different model systems illustrate the implementation: 4 He 2 dimer as a protype of a weakly bound van der Waals system; isotopomers of [He-H-He] + molecule as an example of a hydrogen bonded system; and molecular hydrogen to compare with very accurate non-Born-Oppenheimer calculations. The possible improvements and future developments are outlined.

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Realistic nuclear charge distribution model function for analytic nuclear attraction integrals in Gaussian basis functions

Inoue

Nakajima

2023

J Comput Chem

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In electronic structure theory, the charge distribution of a nucleus is usually approximated by point charge, Gaussian function, or homogeneously charged sphere, because they have an analytical nuclear attraction integral (NAI) formula. However, these functions do not always provide good approximations for nuclei with large mass number. The two‐parameter Fermi (2pF) distribution and more realistic distributions describe well even nuclei with large mass number but do not have analytical NAI formulas. We propose a new function model called augmented Gaussian 12 (AG12), which has sufficient number of parameters and analytical NAI formulas. With the proposed fitting scheme, the AG12 charge distribution model optimally reproduces 2pF and the more realistic charge distributions. Moreover, AG12 fitted to 2pF model reproduces the energy difference of hydrogen‐like ions well between the Gaussian distribution and 2pF models. Calculations using AG12 also suggested necessity to use more realistic nuclear charge distributions than 2pF.

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Muonic alchemy: Transmuting elements with the inclusion of negative muons

Cited by 20 publications

References 46 publications

The any particle molecular orbital approach: A short review of the theory and applications

The any particle molecular orbital approach: A short review of the theory and applications

Including nuclear quantum effects into highly correlated electronic structure calculations of weakly bound systems

Realistic nuclear charge distribution model function for analytic nuclear attraction integrals in Gaussian basis functions

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