Document Type
Article
Publication Date
5-30-2023
Abstract
We obtained accurate vibrational frequencies, rotational constants, and vertical transition energy for AlNH2(X1A1) and HAlNH(X1A′) isomers using ab initio calculations at various levels of theory. These two isomers are potential candidates for astronomical observation. AlNH2 and HAlNH are thermodynamically stable, with Al-NH2 and HAl-NH bond dissociation energies predicted to be 4.39 and 3.60 eV, respectively. The two isomers are characterized by sizable dipole moments of 1.211 and 3.64 D, respectively. The anharmonic frequencies and spectroscopic constants reported for the two isomers should facilitate their experimental differentiation. In addition, we evaluated the evolution of the low-lying electronic states along the stretching coordinates, as well as the absorption cross sections. AlNH2 absorbs strongly around 287, 249, and 200 nm, whereas the HAlNH absorption is centered around 370 and 233 nm.
Recommended Citation
Trabelsi T., Esposito V. J., Francisco J. S. “Vibrational, rotational and electronic spectroscopy for possible interstellar detection of AlNH2 and HAlNH.” Astrophys. J., 949, 2 (2023). https://doi.org/10.3847/1538-4357/acc8c8
Copyright
The authors
Creative Commons License
This work is licensed under a Creative Commons Attribution 4.0 License.
Included in
Biological and Chemical Physics Commons, Other Astrophysics and Astronomy Commons, Physical Chemistry Commons
Comments
This article was originally published in Astrophysical Journal, volume 949, in 2023. https://doi.org/10.3847/1538-4357/acc8c8