Molecular-dynamics-based investigation of scattering path contributions to the EXAFS spectrum: The (formula presented) aqueous solution case

Physical Review B - Condensed Matter and Materials Physics

Volumn 64, Issue 1, 2001, Pages

  Merkling, Patrick J ^a   Sánchez Marcos, Enrique ^a   Martínez, José M ^a   Pappalardo, Rafael R ^a   Muñoz Páez, Adela ^b  

^a UNIVERSITY OF SEVILLE   (Spain)

^b INSTITUTO DE CIENCIA DE MATERIALES DE SEVILLA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 85038321371     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.64.012201     Document Type: Article

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23. Periodic boundary conditions were applied. The Ewald sum was applied for Coulombic interactions. A spherical cutoff of (formula presented) Å for short range potentials and for the real part of the Ewald sum were applied. The symplectic integration algorithm of the leapfrog type implemented in the MOLDY program enabled us to increase the time step to 2.0 fs.
24. Paths of up to 6 legs and with a length of up to 5 Å were included. Thresholds for full curved and plane wave filters are 2.0% and 1.0%, respectively. Fitting conditions: (formula presented) (formula presented) Å, and (formula presented). (formula presented) eV, (formula presented) eV) for “computed”; (formula presented) eV, (formula presented) eV) for “experimental.