ISSN:
0020-7608
Keywords:
N8C12
;
heterofullerenes
;
ab initio
;
geometry optimization
;
SCF/MP2
;
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
The result of an ab initio investigation on the hypothetical system N8C12 is presented. This is a fullerene-like structure with Th symmetry. Calculations have been performed at self-consistent field (SCF), second-order Møller-Plesset (MP2), and density functional theory (DFT) level, using three different basis sets: minimal (STO-3G), Valence Double Zeta (VDZ), and (at SCF level only) VDZ plus polarization (VDZP). Second-order analytical derivatives have been computed with the STO-3G basis set and the frequencies obtained are all real. The results indicate that, at this level of description, this hypothetical structure is a local minimum on the potential energy surface. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 65: 83-88, 1997
Additional Material:
2 Ill.
Type of Medium:
Electronic Resource
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