ISSN:
0020-7608
Keywords:
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Calculations of topological properties of the Laplacian of the electronic density function [-∇2ρ(r)] evaluated with a parametrical (CNDO) and full-electron ab initio HF methods were performed. Results for CH4, CH3Cl, CCl4, H2S, and PH3 molecules show that the use of the symmetrical transformation to the basis set is adequate to build the CNDO electronic density functions that reproduce, in a qualitative way, the topology of -∇2ρ(r) obtained from full-electron ab initio calculations. The topology of -∇2ρspin(r) was evaluated using CNDO calculations. An analysis of the critical points was carried out on modeled catalysts (Ni5 and Mo3S14H4 clusters) to study the adsorption of C on Ni5 and dissociation of H2 on Mo3S14H4. The location of critical points was associated with the most reactive sites on the cluster surface and used to predict the C adsorption path and the most convenient orientation of H2 for dissociation. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 70: 113-123, 1998
Additional Material:
8 Ill.
Type of Medium:
Electronic Resource
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