Nonadditivity of ab initio pair potentials for molecular dynamics of multivalent transition metal ions in water

1987 ◽  
Vol 86 (4) ◽  
pp. 2319-2327 ◽  
Author(s):  
Larry A. Curtiss ◽  
J. Woods Halley ◽  
Joseph Hautman ◽  
Aneesur Rahman
Keyword(s):  
Molecular Dynamics ◽  
Transition Metal ◽  
Metal Ions ◽  
Ab Initio ◽  
Transition Metal Ions ◽  
Pair Potentials

Pair potentials and the bonding energy of d-band metals

1984 ◽  
Vol 62 (8) ◽  
pp. 796-804 ◽  
Author(s):  
A. H. MacDonald ◽  
Roger Taylor
Keyword(s):  
Transition Metal ◽  
Metal Ions ◽  
Total Energy ◽  
Approximate Expression ◽  
Transition Metal Ions ◽  
Bonding Energy ◽  
Model Calculations ◽  
Pair Potentials ◽  
Pairwise Interactions ◽  
Ionic Configuration

A method for decomposing the bonding energy of d-band metals into a sum of pairwise interactions between transition metal ions is presented. The dependence of these pair potentials on the configuration of the ions is examined by evaluating them for several model d-band perfect crystals (sc, bcc, Fcc, and hcp). The results indicate that these pair interactions are not extremely sensitive to the ionic configuration. This suggests that parameterizing the variation of the total energy with ionic configuration in terms of pair potentials may be meaningful for some purposes in transition metals. On the basis of our model calculations, we obtain a pairlike approximate expression for the bonding energy.

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

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