Ab initio study of the complexes of first-row transition-metal ions with CH, CH2, and CH3

1999 ◽  
Vol 42 (3) ◽  
pp. 283-289 ◽  
Author(s):  
Jihai Li ◽  
Dacheng Feng ◽  
Shengyu Feng
Keyword(s):  
Transition Metal ◽  
Metal Ions ◽  
Ab Initio ◽  
Transition Metal Ions ◽  
Ab Initio Study

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

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

HREM Study of electron-induced surface radiation damage in ReO3

1991 ◽  
Vol 49 ◽  
pp. 636-637
Author(s):  
R. Ai ◽  
H.-J. Fan ◽  
L. D. Marks
Keyword(s):  
Transition Metal ◽  
Metal Ions ◽  
Metal Oxides ◽  
Electron Irradiation ◽  
Transition Metal Oxides ◽  
Carbon Film ◽  
Transition Metal Ions ◽  
Surface Radiation ◽  
Valence Transition ◽  
Electron Microscopes

It has been known for a long time that electron irradiation induces damage in maximal valence transition metal oxides such as TiO2, V2O5, and WO3, of which transition metal ions have an empty d-shell. This type of damage is excited by electronic transition and can be explained by the Knoteck-Feibelman mechanism (K-F mechanism). Although the K-F mechanism predicts that no damage should occur in transition metal oxides of which the transition metal ions have a partially filled d-shell, namely submaximal valence transition metal oxides, our recent study on ReO3 shows that submaximal valence transition metal oxides undergo damage during electron irradiation.ReO3 has a nearly cubic structure and contains a single unit in its cell: a = 3.73 Å, and α = 89°34'. TEM specimens were prepared by depositing dry powders onto a holey carbon film supported on a copper grid. Specimens were examined in Hitachi H-9000 and UHV H-9000 electron microscopes both operated at 300 keV accelerating voltage. The electron beam flux was maintained at about 10 A/cm2 during the observation.

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