The ground state of aluminum hydrosulfide, AlSHX (where X = ? 1,0, + 1), has been examined using high-level ab initio electronic structure calculations at the CCSD(T) level with an augmented correlation-consistent basis set. The geometries have been optimized up through the aug-cc-pV5Z level and vibrational frequencies calculated using the aug-cc-pV5Z basis set. The energetic properties of AlSH are also examined. The adiabatic ionization potential and electron affinity of AlSH are calculated to be 198.5 and 7.7 kcal mol?1, respectively. Dissociation of AlSH into AlS + H will require 78.2 kcal mol?1 of energy, and the Al-S bond energy is 91.1 kcal mol?1. Structural and energetic properties of the cation and anion of AlSH are reported for the first time.
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