A half-empirical method for the determination of the Bond energy of the hydrogen molecule’s ground state on the basis of the molecular orbital method

1960 ◽  
Vol 11 (4) ◽  
pp. 405-408 ◽  
Author(s):  
J. Ladik
Keyword(s):  
Molecular Orbital ◽  
Ground State ◽  
Bond Energy ◽  
Empirical Method ◽  
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

Application of the fragment molecular orbital method for determination of atomic charges on polypeptides

2007 ◽  
Vol 449 (4-6) ◽  
pp. 329-335 ◽  
Author(s):  
Yoshio Okiyama ◽  
Hirofumi Watanabe ◽  
Kaori Fukuzawa ◽  
Tatsuya Nakano ◽  
Yuji Mochizuki ◽  
...  
Keyword(s):  
Molecular Orbital ◽  
Orbital Method ◽  
Atomic Charges ◽  
Molecular Orbital Method ◽  
Fragment Molecular Orbital

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.

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