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

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

Dec 2007

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2007apj...671.2159g&link_type=abstract

The Astrophysical Journal, Volume 671, Issue 2, pp. 2159-2163.

Astronomy and Astrophysics

Astronomy

1

Stars: Circumstellar Matter, Radiative Transfer, Stars: Abundances, Stars: Atmospheres, Stars: Carbon

Scientific paper

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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