An Ab Initio Study of the Structures, Vibrational Spectra, and Energetics of AlSHX (X = –1, 0, +1)

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