model core potentials
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2013 ◽  
Vol 91 (9) ◽  
pp. 894-901 ◽  
Author(s):  
Amelia Fitzsimmons ◽  
Mariusz Klobukowski

Rare-gas hydrides of the type HRgX (Rg = Xe or Rn and X = F, Cl, Br, or I) have been studied using Møller–Plesset and density functional theory methods. Six model core potentials and their associated basis sets were used, with relativistic effects included implicitly. The effects of polarization, correlating, and diffuse basis functions were investigated. Molecular geometries of the metastable hydrides and transition states along the decomposition pathway were computed together with corresponding energies of formation and decomposition. The results of quantum theory of atoms in molecules analysis further elucidate the interactions between atoms in HRgX species and confirm the results of analyses obtained from the natural bond orbitals approach.



2011 ◽  
Vol 510 (4-6) ◽  
pp. 261-266 ◽  
Author(s):  
Takayuki Fujiwara ◽  
Hirotoshi Mori ◽  
Yuji Mochizuki ◽  
You Osanai ◽  
Eisaku Miyoshi




2010 ◽  
Vol 949 (1-3) ◽  
pp. 28-35 ◽  
Author(s):  
Takayuki Fujiwara ◽  
Hirotoshi Mori ◽  
Yuji Mochizuki ◽  
Hiroshi Tatewaki ◽  
Eisaku Miyoshi


2009 ◽  
Vol 476 (4-6) ◽  
pp. 317-322 ◽  
Author(s):  
Hirotoshi Mori ◽  
Kaori Ueno-Noto ◽  
You Osanai ◽  
Takeshi Noro ◽  
Takayuki Fujiwara ◽  
...  


2009 ◽  
Vol 130 (20) ◽  
pp. 204107 ◽  
Author(s):  
Tao Zeng ◽  
Mariusz Klobukowski


2009 ◽  
Vol 109 (14) ◽  
pp. 3235-3245 ◽  
Author(s):  
Tao Zeng ◽  
Hirotoshi Mori ◽  
Eisaku Miyoshi ◽  
Mariusz Klobukowski


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