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Novel Bonding Character of the Cyclic AlS 2 and GaS 2 Systems
Author(s) -
Song XinYu,
Nie Yi,
Bu YuXiang
Publication year - 2001
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.20010190702
Subject(s) - chemistry , character (mathematics) , basis set , density functional theory , computational chemistry , harmonic , crystallography , quantum mechanics , physics , mathematics , geometry
The geometries, the harmonic vibrational frequencies and the bonding properties have been predicted for cyclic AlS2 and GaS 2 species at the density functional theory (DFT), MP n ( n = 2, 3, 4), QCISD(T) and CCSD(T) levels with 6‐311 + G (2df) basis set. The novel bonding character was discussed.