Some Recent Developments in the Simplest-Level Electron Nuclear Dynamics Method

Stopera, Christopher; Grimes, Thomas V.; McLaurin, Patrick M.; Privett, Austin J.; Morales, Jorge A.

doi:10.1016/b978-0-12-408099-7.00003-9

Cited by 16 publications

(87 citation statements)

References 105 publications

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“…This originates a nuclear classical dynamics that still retains all the nucleus-electron non-adiabatic coupling terms. Adoption of a nuclear classical dynamics does not harm accuracy in the present type of high-energy reaction as demonstrated in previous SLEND investigations [4,39].…”

Section: Theorysupporting

confidence: 64%

“…Refs. [4,39] for full details). Both the MSOs and DSOs are unrestricted with respect to spin so that |z; R⟩ is flexible to describe bond breaks as discussed in Section IV.…”

Section: Theorymentioning

confidence: 99%

“…That step involves enforcing the stationarity on S (δS=δ ∫ t2 t1 L(t)dt=0). The resulted SLEND equations for the time-dependent variational parameters {R i , P i , z ph , z * ph } are [4,39]:…”

Section: Theorymentioning

confidence: 99%

“…SLEND has accurately reproduced a large array of experimental properties (scattering patterns, energy transfers, non-charge-transfer, and charge-transfer cross sections, etc.) of various protonatom and -molecule reactions including H + +H [45], He [45], H 2 [28,29,45], CH 4 [46], H 2 O [47], C 2 H 2 [30,48], HF [31], CF 4 [32], N 2 [33], CO [34], NO [35], (H 2 O) 2−6 [4,21,22,49], DNA bases [4,22,25] and other molecular systems [50]. The success of SLEND in simulating those systems can be attributed to two distinctive features: (i) its on-the-fly dynamics nature that makes possible its application to diverse systems without the cumbersome predetermination of complete PESs, and (ii) its versatility that permits the description of the different types of chemical processes occurring simultaneously in the above systems (e.g.…”

Section: Introductionmentioning

confidence: 99%

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Non-adiabatic molecular dynamics simulations of non-charge-transfer and charge-transfer scattering in H+ +CO2 at ELab=30 eV

Yan

Morales

2018

Chinese Journal of Chemical Physics

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The H + +CO 2 reaction at high energies is relevant in atmospheric chemistry, astrophysics, and proton cancer therapy research. Therefore, we present herein a complete investigation of H + +CO 2 at E Lab =30 eV with the simplest-level electron nuclear dynamics (SLEND) method. SLEND describes nuclei via classical mechanics and electrons with a singledeterminantal Thouless wavefunction. The 3402 SLEND conducted simulations from 42 independent CO 2 target orientations provide a full description of all the reactive processes and their mechanisms in this system: non-charge-transfer scattering (NCTS), charge-transfer scattering (CTS), and single C=O bond dissociation; all this valuable information about reactivity is not accessible experimentally. Numerous details of the projectile scattering patterns are provided, including the appearance and coalescence of primary and secondary rainbow angles as a function of the target orientation. SLEND NCTS and CTS differential cross sections (DCSs) are evaluated in conjunction with advanced semi-classical techniques. SLEND NCTS DCS agrees well with its experimental counterpart at all the measured scattering angles, whereas SLEND CTS DCS agrees well at high scattering angles but less satisfactorily at lower ones. Remarkably, both NCTS and CTS SLEND DCSs predict the primary rainbow angle signatures in agreement with the experiment.

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Section: Theorysupporting

confidence: 64%

“…Refs. [4,39] for full details). Both the MSOs and DSOs are unrestricted with respect to spin so that |z; R⟩ is flexible to describe bond breaks as discussed in Section IV.…”

Section: Theorymentioning

confidence: 99%

Section: Theorymentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Non-adiabatic molecular dynamics simulations of non-charge-transfer and charge-transfer scattering in H+ +CO2 at ELab=30 eV

Yan

Morales

2018

Chinese Journal of Chemical Physics

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“…Coherent states have been applied not only in optics but in many fields of physics, for instance, in the study of the forced harmonic oscillator [ 12], quantum oscillators [ 13], quantum nondemolition measurements [ 14], nonequilibrium statistical mechanics [ 15], and atomic and molecular physics [ 16,17,18]. Excellent reviews can be found in [ 19,20,21].…”

Section: Introductionmentioning

confidence: 99%

Approximate Coherent States for Nonlinear Systems

Román-Ancheyta

Récamier

2015

Advances in Quantum Chemistry

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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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Some Recent Developments in the Simplest-Level Electron Nuclear Dynamics Method

Cited by 16 publications

References 105 publications

Non-adiabatic molecular dynamics simulations of non-charge-transfer and charge-transfer scattering in H+ +CO2 at ELab=30 eV

Non-adiabatic molecular dynamics simulations of non-charge-transfer and charge-transfer scattering in H+ +CO2 at ELab=30 eV

Approximate Coherent States for Nonlinear Systems

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

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Some Recent Developments in the Simplest-Level Electron Nuclear Dynamics Method

Cited by 16 publications

References 105 publications

Non-adiabatic molecular dynamics simulations of non-charge-transfer and charge-transfer scattering in H+ +CO2 at ELab=30 eV

Non-adiabatic molecular dynamics simulations of non-charge-transfer and charge-transfer scattering in H+ +CO2 at ELab=30 eV

Approximate Coherent States for Nonlinear Systems

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

Contact Info

Product

Resources

About

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