scholarly journals Embedding Fragment ab Initio Model Potentials in CASSCF/CASPT2 Calculations of Doped Solids: Implementation and Applications

2008 ◽  
Vol 4 (4) ◽  
pp. 586-594 ◽  
Author(s):  
Ben Swerts ◽  
Liviu F. Chibotaru ◽  
Roland Lindh ◽  
Luis Seijo ◽  
Zoila Barandiaran ◽  
...  
Keyword(s):  
Ab Initio ◽  
Model Potentials ◽  
Caspt2 Calculations

A Theoretical Study of the Hydration of Li+ by Monte Carlo Simulations with Refined Ab Initio Based Model Potentials

2006 ◽  
Vol 115 (2-3) ◽  
pp. 177-189 ◽  
Author(s):  
María Luisa San-Román ◽  
Mauricio Carrillo-Tripp ◽  
Humberto Saint-Martin ◽  
Jorge Hernández-Cobos ◽  
Iván Ortega-Blake
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Ab Initio ◽  
Theoretical Study ◽  
Model Potentials

scholarly journals Single-electron description of the strong-field electron detachment of hydrogen negative ion

2016 ◽  
Vol 14 (1) ◽  
pp. 27-36
Author(s):  
Milan Milosevic ◽  
Nenad Simonovic
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Short Range ◽  
Strong Field ◽  
Single Electron ◽  
Negative Ion ◽  
Multiphoton Processes ◽  
Electron Detachment ◽  
Electron Model ◽  
Model Potentials

The applicability of the single-electron model in describing the electron detachment of the hydrogen negative ion in strong (static or laser) fields is examined. By comparing the values for the lowest state energies and detachment rates obtained using two different short-range model-potentials with the results of recent ab initio calculations using the full two-electron description (Milosevic and Simonovic, 2016), it is found that the single-electron description is applicable for the field intensities up to few hundred GW/cm2. This description, therefore, can be used for studying multiphoton processes or the electron detachment via tunneling at these field strengths, but fails in over-the-barrier regime.

Ab initio model potentials and their application to the thermal stability of metal clusters

1997 ◽  
Vol 398-399 ◽  
pp. 333-340 ◽  
Author(s):  
IIya G. Kaplan ◽  
Ignacio L. Garzón ◽  
Ruben Santamaría ◽  
Boris S. Vaisberg ◽  
Octavio Novaro
Keyword(s):  
Thermal Stability ◽  
Ab Initio ◽  
Metal Clusters ◽  
Model Potentials ◽  
Thermal Stability Of

Towards understanding the magnetism of Os(IV) complexes: an ab initio insight

2021 ◽  
Author(s):  
Liviu Ungur ◽  
Katharina Pallitsch ◽  
Zeid Abdullah ALOthman ◽  
Abdullah Al-Kahtani ◽  
Vladimir Arion ◽  
...  
Keyword(s):  
Ab Initio ◽  
Caspt2 Calculations

The magnetism of a recently synthesized trans-[Os$^{\text IV}$Cl$_{4}$($\kappa$N$_{1}$-Hind)$_{2}$] complex (5$d^{4}$-system), where Hind$=$2H-indazole, was studied experimentally and theoretically. Relativistic CASSCF/CASPT2 calculations for this and model [Os$^{\text IV}$Cl$_{6}]^{2-}$ complexes were employed to...

scholarly journals Improved Embedding Ab Initio Model Potentials for Embedded Cluster Calculations†

2009 ◽  
Vol 113 (45) ◽  
pp. 12454-12460 ◽  
Author(s):  
José Luis Pascual ◽  
Noémi Barros ◽  
Zoila Barandiarán ◽  
Luis Seijo
Keyword(s):  
Ab Initio ◽  
Model Potentials ◽  
Cluster Calculations

A theoretical study of the hydration of Rb+ by Monte Carlo simulations with refined ab initio-based model potentials

2009 ◽  
Vol 126 (3-4) ◽  
pp. 197-211 ◽  
Author(s):  
María Luisa San-Román ◽  
Jorge Hernández-Cobos ◽  
Humberto Saint-Martin ◽  
Iván Ortega-Blake
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Ab Initio ◽  
Theoretical Study ◽  
Model Potentials
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