✍ Scribed by Z. J. Wu; Q. B. Meng; S. Y. Zhang
No coin nor oath required. For personal study only.
LaC n s 0, 1, 2 clusters have been studied using B3LYP Becke 3 . 3-parameter᎐Lee-Yang-Parr density functional method. The basis set is Dunningr w x Huzinaga valence double zeta for carbon and 2 s2 p2 d for lanthanum, denoted LANL1DZ. Four isomers are presented for each cluster; two of them are edge binding isomers with C symmetry, the other two are linear chains with C symmetry.
Meanwhile, two spin states for each isomer, that is, singlet and triplet for LaC q , doublet 3 and quartet for LaC and LaC 2q , respectively, are also considered. Geometries, vibrational 3 3 frequencies, infrared intensities, and other quantities are reported and discussed. The results indicate that at some spin states; the C symmetry isomers are the dominant 2 v
structures, while for the other spin states, linear isomers are energetically favored.
📜 SIMILAR VOLUMES
## Abstract The ^295^Pt and ^205^Tl NMR chemical shifts of the complexes [(NC)~5~PtTl(CN)~__n__~]^__n__−^ __n__=0–3, and of the related system [(NC)~5~PtTlPt(CN)~5~]^3−^ have been computationally investigated. It is demonstrated that based on relativistically optimized geometries, by applying an
## Abstract ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 100 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a “Full Text” option. The original article is trackable v