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

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

The Electronic Structure of

1935 ◽  
Vol 31 (2) ◽  
pp. 244-259 ◽  
Author(s):  
C. A. Coulson
Keyword(s):  
Molecular Structure ◽  
Electronic Structure ◽  
Variational Methods ◽  
Molecular Orbital ◽  
Ground State ◽  
Orbital Method ◽  
Relative Importance ◽  
Molecular Orbital Method

The molecular-orbital method has been applied to a study of in its ground state and excited levels, and the relative importance of the perturbation and variational methods has been considered in some detail, as well as the effect of certain integrals which, in discussions of molecular structure, have often been neglected. It appears that the ion should exist in stable equilateral form with a nuclear distance about 0·85 Å., and that all excited levels are unstable.Reasons are given for supposing that the molecule H3 is linear and not triangular.

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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