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Infrared spectra and dissociation pathways of the linear carbon–sulfur clusters C n S and SC n S ( n ≤ 29): Theoretical calculations
Author(s) -
Wang Haiyan,
Szczepanski Jan,
Brucat Philip,
Vala Martin
Publication year - 2004
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/qua.20422
Subject(s) - chemistry , dissociation (chemistry) , density functional theory , sulfur , basis set , perturbation theory (quantum mechanics) , infrared spectroscopy , infrared , coupled cluster , electronic correlation , quantum chemistry , cluster (spacecraft) , carbon fibers , bond dissociation energy , atomic physics , molecular physics , computational chemistry , molecule , physics , materials science , organic chemistry , electrode , quantum mechanics , composite material , composite number , computer science , optics , electrochemistry , programming language
Energies, structural parameters, and harmonic vibrational frequencies of the linear carbon–sulfur clusters, C n S m ( n = 1–29, m = 1–2), have been computed using density functional theory (DFT) with the B3LYP exchange‐correlation functional and Pople's 6‐311G* basis set. The energies and equilibrium geometries have been compared to MP2 (Møller–Plesset second‐order perturbation) and CCSD(T) calculations for C 2 S, C 6 S, and C 7 S 2 , three carbon–sulfur clusters recently observed and reported for the first time in the following article. The vibrational frequencies, predicted using B3LYP/6‐311G*, agree satisfactorily with the observed infrared (IR) band frequencies, with only a 17 cm −1 standard deviation for all experimentally known carbon–sulfur cluster CC stretching modes. Dissociation energies calculated for different loss mechanisms indicate that carbon–sulfur clusters prefer to lose CS, in agreement with experimental observations. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2005