Abstract
The torsional potential of HC(S)SH is analyzed with the gaussian-2 (G2), quadratic complete basis set (CBS-Q) and the DFT-B3LYP/CBS-Q (CBS-QB3) methods. In agreement with purely intuitive arguments it was determined that the cis to trans barrier is nearly 9.8–10.1 kcal mol −1. In addition the stability of rotation as a function of competing dissociation pathways is discussed.
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