Electron nuclear dynamics of time-dependent symmetry breaking in H+ + H2O at ELab = 28.5–200.0 eV: a prototype for ion cancer therapy reactions

Dominguez, Juan Carlos Miñano; Kim, Hyun-Sik; Silva, Eivson D; Pimbi, Daniel; Morales, Jorge A.

doi:10.1039/d2cp04854j

Cited by 1 publication

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References 34 publications

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“…The nonstandard Thouless single-determinantal wavefunction confers various advantages to SLEND, for example, avoidance of singularities during evolution, 4,16 inducement of time-dependent symmetry breaking, 36,37 and analytical formulae for electron-transfer probabilities. 38 F I G U R E 2 Energy level diagrams of the H atom with the selected Pople and Dunning basis sets.…”

Section: Theory the End Methodsmentioning

confidence: 99%

“…While the

\{ψ_{h} (boldx), ψ_{p} (boldx)\}

are orthonormal, the

\{χ_{h} (boldx)\}

are not as one can discern from Equation (). The nonstandard Thouless single‐determinantal wavefunction confers various advantages to SLEND, for example, avoidance of singularities during evolution, 4,16 inducement of time‐dependent symmetry breaking, 36,37 and analytical formulae for electron‐transfer probabilities 38 …”

Section: Theory the End Methodsmentioning

confidence: 99%

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Testing standard basis sets for direct ionizations: H⁺ + H at E_Lab = 0.1–100 keV

Kim,

Morales

2023

J Comput Chem

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With the simplest‐level electron nuclear dynamics (SLEND) method, we test standard Slater‐type‐orbital/contracted‐Gaussian‐functions (STO/CGFs) basis sets for the simulation of direct ionizations (DIs), charge transfers (CTs), and target excitations (TEs) in H+ + H at ELab = 0.1–100 keV. SLEND is a time‐dependent, variational, on‐the‐fly, and nonadiabatic method that treats nuclei and electrons with classical dynamics and a Thouless single‐determinantal state, respectively. While previous tests for CTs and TEs exist, this is the first SLEND/STO/CGFs test for challenging DIs. Spin‐orbitals with negative/positive energies are treated as bound/unbound states for bound‐to‐bound (CT and TE) and bound‐to‐unbound (DI) transitions. SLEND/STO/CGFs simulations correctly reproduce all the features of DIs, CTs and TEs over all the considered impact parameters and energies. SLEND/STO/CGFs simulations correctly predict CT integrals cross‐sections (ICSs) over all the considered energies and predict satisfactory DI and TE ICSs within some energy ranges. Strategies to improve SLEND/STO/CGFs for DI predictions are discussed.

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Section: Theory the End Methodsmentioning

confidence: 99%

“…While the

\{ψ_{h} (boldx), ψ_{p} (boldx)\}

are orthonormal, the

\{χ_{h} (boldx)\}

Section: Theory the End Methodsmentioning

confidence: 99%

Testing standard basis sets for direct ionizations: H⁺ + H at E_Lab = 0.1–100 keV

Kim,

Morales

2023

J Comput Chem

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Electron nuclear dynamics of time-dependent symmetry breaking in H⁺ + H₂O at E_Lab = 28.5–200.0 eV: a prototype for ion cancer therapy reactions

Abstract: Following our preceding research [PCCP, 21, 5006, (2019)], we present an electron nuclear dynamics (END) investigation of H+ + H2O at ELab = 28.5 – 200.0 eV in conjunction with...

Cited by 1 publication

References 34 publications

Testing standard basis sets for direct ionizations: H⁺ + H at E_Lab = 0.1–100 keV

Testing standard basis sets for direct ionizations: H⁺ + H at E_Lab = 0.1–100 keV

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Electron nuclear dynamics of time-dependent symmetry breaking in H+ + H2O at ELab = 28.5–200.0 eV: a prototype for ion cancer therapy reactions

Abstract: Following our preceding research [PCCP, 21, 5006, (2019)], we present an electron nuclear dynamics (END) investigation of H+ + H2O at ELab = 28.5 – 200.0 eV in conjunction with...

Cited by 1 publication

References 34 publications

Testing standard basis sets for direct ionizations: H+ + H at ELab = 0.1–100 keV

Testing standard basis sets for direct ionizations: H+ + H at ELab = 0.1–100 keV

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Electron nuclear dynamics of time-dependent symmetry breaking in H⁺ + H₂O at E_Lab = 28.5–200.0 eV: a prototype for ion cancer therapy reactions

Testing standard basis sets for direct ionizations: H⁺ + H at E_Lab = 0.1–100 keV

Testing standard basis sets for direct ionizations: H⁺ + H at E_Lab = 0.1–100 keV