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Structures, Vibrational Frequencies, Thermodynamic Properties, and Bond Dissociation Energies of the Bromomethanes and Bromomethyl Radicals: an Ab Initio Study

✍ Scribed by Paddison, Stephen J.; Tschuikow-Roux, Eugene

Book ID: 126873243
Publisher: American Chemical Society
Year: 1998
Tongue: English
Weight: 124 KB
Volume: 102
Category: Article
ISSN: 1089-5639
DOI: 10.1021/jp9817628

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## Abstract Theoretical studies on BC~__n__~ (__n__=1–6) clusters are carried out using density functional theory, Møller–Plesset second‐order perturbation theory (MP2), coupled‐cluster calculations including up to triple excitations (CCSD(T)), and higher‐level approaches. All possible isomers depe