ISSN:
0020-7608
Schlagwort(e):
LaC3n+
;
structure
;
vibrational frequency
;
density functional theory
;
Gaussian 92/DFT
;
Chemistry
;
Theoretical, Physical and Computational Chemistry
Quelle:
Wiley InterScience Backfile Collection 1832-2000
Thema:
Chemie und Pharmazie
Notizen:
LaC3n+ (n=0, 1, 2) clusters have been studied using B3LYP (Becke 3-parameter-Lee-Yang-Parr) density functional method. The basis set is Dunning/Huzinaga valence double zeta for carbon and [2s2p2d] for lanthanum, denoted LANL1DZ. Four isomers are presented for each cluster; two of them are edge binding isomers with C2v symmetry, the other two are linear chains with C∞v symmetry. Meanwhile, two spin states for each isomer, that is, singlet and triplet for LaC3+, doublet and quartet for LaC3 and LaC32+, respectively, are also considered. Geometries, vibrational frequencies, infrared intensities, and other quantities are reported and discussed. The results indicate that at some spin states; the C2v symmetry isomers are the dominant structures, while for the other spin states, linear isomers are energetically favored. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 66: 301-307, 1998
Zusätzliches Material:
1 Ill.
Materialart:
Digitale Medien
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