Theoretical investigation of LaC3n+ (n = 0, 1, 2) clusters by density functional theory
Data(s) |
1998
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Resumo |
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 C-2 upsilon symmetry, the other two are Linear chains with C-infinity upsilon 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 C-2 upsilon symmetry isomers are the dominant structures, while for the other spin states, linear isomers are energetically favored. (C) 1998 John Wiley & Sons, Inc. |
Identificador | |
Idioma(s) |
英语 |
Fonte |
Wu ZJ;Meng QB;Zhang SY .Theoretical investigation of LaC3n+ (n = 0, 1, 2) clusters by density functional theory,INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,1998,66(4):301-307 |
Palavras-Chave | #RADIATIVE TRANSITION-PROBABILITIES #CARBON CLUSTERS #VIBRATIONAL FREQUENCIES #EXACT EXCHANGE #STATES #ION #STABILITY #ATOMS #C-2+ |
Tipo |
期刊论文 |