First-Principle Calculation on Isotope Effect in KH 2 PO 4 and KD 2 PO 4 of Hydrogen-Bonded Dielectric Materials. Approach with Dynamic Extended Molecular Orbital Method

2002 ◽  
Vol 268 (1) ◽  
pp. 3-9 ◽  
Author(s):  
Masanori Tachikawa ◽  
Takayoshi Ishimoto ◽  
Hiroaki Tokiwa ◽  
Hirofumi Kasatani ◽  
Kiyoshi Deguchi
Keyword(s):  
Isotope Effect ◽  
Molecular Orbital ◽  
Dielectric Materials ◽  
Orbital Method ◽  
First Principle ◽  
Molecular Orbital Method ◽  
Principle Calculation ◽  
First Principle Calculation ◽  
Hydrogen Bonded

H/D isotope effect in methyl torsional interaction of acetone as calculated by a multicomponent molecular orbital method

2008 ◽  
Vol 129 (21) ◽  
pp. 214116 ◽  
Author(s):  
Takayoshi Ishimoto ◽  
Yasuyuki Ishihara ◽  
Hiroyuki Teramae ◽  
Masaaki Baba ◽  
Umpei Nagashima
Keyword(s):  
Isotope Effect ◽  
Molecular Orbital ◽  
Orbital Method ◽  
Molecular Orbital Method

H∕D isotope effect of methyl internal rotation for acetaldehyde in ground state as calculated from a multicomponent molecular orbital method

2008 ◽  
Vol 128 (18) ◽  
pp. 184309 ◽  
Author(s):  
Takayoshi Ishimoto ◽  
Yasuyuki Ishihara ◽  
Hiroyuki Teramae ◽  
Masaaki Baba ◽  
Umpei Nagashima
Keyword(s):  
Internal Rotation ◽  
Isotope Effect ◽  
Molecular Orbital ◽  
Ground State ◽  
Orbital Method ◽  
Molecular Orbital Method

Isotope Effect on Hydrogen (Deuterium)-Absorbing Pt Clusters Calculated by the Multi-Component Molecular Orbital Method

2005 ◽  
Vol 74 (11) ◽  
pp. 3112-3116 ◽  
Author(s):  
Takayoshi Ishimoto ◽  
Masanori Tachikawa ◽  
Hiroaki Tokiwa ◽  
Umpei Nagashima
Keyword(s):  
Isotope Effect ◽  
Molecular Orbital ◽  
Orbital Method ◽  
Molecular Orbital Method ◽  
Hydrogen Deuterium
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