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Theoretical investigation of LaC 3 n + ( n = 0, 1, 2) clusters by density functional theory
Author(s) -
Wu Z. J.,
Meng Q. B.,
Zhang S. Y.
Publication year - 1998
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1998)66:4<301::aid-qua6>3.0.co;2-z
Subject(s) - singlet state , chemistry , density functional theory , valence (chemistry) , basis set , cluster (spacecraft) , symmetry (geometry) , coupled cluster , molecular physics , computational chemistry , atomic physics , crystallography , physics , molecule , excited state , geometry , mathematics , organic chemistry , computer science , programming language
Abstract LaC 3 n + ( 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 [2 s 2 p 2 d ] for lanthanum, denoted LANL1DZ. Four isomers are presented for each cluster; two of them are edge binding isomers with C 2 v symmetry, the other two are linear chains with C ∞ v symmetry. Meanwhile, two spin states for each isomer, that is, singlet and triplet for LaC 3 + , doublet and quartet for LaC 3 and LaC 3 2+ , 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 v 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