skip to main content

Title: Toward detection of AlCH{sub 2} and AlCH{sub 2}{sup +} in the interstellar medium

Highly reliable molecular properties have been computed for AlCH{sub 2} and AlCH{sub 2}{sup +} at the CCSD(T)/cc-pwCVQZ level of theory. These simple aluminum species are relevant to the chemistry of the interstellar medium (ISM) and circumstellar medium, and are proposed to form in regions where aluminum and methylene exist in appreciable concentrations because AlCH{sub 2} and AlCH{sub 2}{sup +} are thermodynamically stable with respect to dissociation. Herein, dissociation energies were computed for both species through extrapolation to the complete basis set limit using focal point analysis. For the neutral species, 86 kcal mol{sup –1} is required to heterolytically cleave the Al-C single bond, while the cationic species requires 38 kcal mol{sup –1}. To aid in identification within the ISM, the anharmonic (fundamental) frequencies, spectroscopic constants, and vibrationally averaged properties for AlCH{sub 2} and the corresponding cation are also reported.
Authors:
; ; ; ;  [1]
  1. Center for Computational Quantum Chemistry, University of Georgia, Athens, GA 30602 (United States)
Publication Date:
OSTI Identifier:
22341917
Resource Type:
Journal Article
Resource Relation:
Journal Name: Astrophysical Journal; Journal Volume: 778; Journal Issue: 2; Other Information: Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
79 ASTROPHYSICS, COSMOLOGY AND ASTRONOMY; ABUNDANCE; ALUMINIUM COMPOUNDS; CONCENTRATION RATIO; COSMOLOGY; DETECTION; DISSOCIATION; DISSOCIATION ENERGY; EXTRAPOLATION; INTERSTELLAR SPACE; MOLECULES