Ab Initio MO Calculations of Effective Exchange Integrals between Transition-Metal Ions via Oxygen Dianions: Nature of the Copper-Oxygen Bonds and Superconductivity

1987 ◽  
Vol 26 (Part 2, No. 8) ◽  
pp. L1362-L1364 ◽  
Author(s):  
Kizashi Yamaguchi ◽  
Yoichi Takahara ◽  
Takayuki Fueno ◽  
Keiichiro Nasu
Keyword(s):  
Transition Metal ◽  
Metal Ions ◽  
Ab Initio ◽  
Transition Metal Ions ◽  
Mo Calculations ◽  
Ab Initio Mo Calculations ◽  
Effective Exchange ◽  
Ab Initio Mo

A Comparison of Mesquac- and “Full” AB Initio MO-Wavefunctions

1981 ◽  
Vol 36 (4) ◽  
pp. 403-405 ◽  
Author(s):  
Gilbert J. Reibnegger ◽  
Bernd M. Rode
Keyword(s):  
Transition Metal ◽  
Metal Ions ◽  
Ab Initio ◽  
Chemical Bond ◽  
Transition Metal Ions ◽  
Direct Relation ◽  
Practical Applications ◽  
Ab Initio Mo ◽  
Scf Calculations

The quality of wavefunctions for complex systems derived by either “full” ab initio MO-SCF calculations or within the MESQUAC-MO framework [1] is investigated comparing chemically interesting quantities as atomic and overlap populations and the character of the chemical bond. A direct relation between the results of both methods is shown to exist, allowing an extrapolation of the much less time consuming MESQUAC computations to the “full” MO SCF level. Hydrate complexes of main group and transition metal ions have been chosen for some practical applications

scholarly journals Structural Parameters and Internal Rotational Barriers of tert-Butylammonium Ion: AM1 and ab initio Calculations

1992 ◽  
Vol 47 (12) ◽  
pp. 1255-1256
Author(s):  
Hiroyuki Ishida ◽  
Yoshihiro Kubozono ◽  
Setsuo Kashino ◽  
Ryuichi Ikeda
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Internal Rotation ◽  
Barrier Height ◽  
Structural Parameters ◽  
Mo Calculations ◽  
Ab Initio Mo Calculations ◽  
Rotational Barriers ◽  
Ab Initio Mo ◽  
Internal Rotational Barriers

Semiempirical and ab initio MO calculations were performed to estimate the structural parameters of tert-butylammonium ion and its potential energies for the internal rotation of the CH3 and NH3+ groups. The barrier height for the rotation of NH3+ was found to be lower than for that of CH3 , corresponding to the C - N bond being longer than the C - C bond.

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