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• W4381570337 abstract "Abstract We obtained accurate vibrational frequencies, rotational constants, and vertical transition energy for AlNH 2 (X 1 A 1 ) and HAlNH(X 1 A′) isomers using ab initio calculations at various levels of theory. These two isomers are potential candidates for astronomical observation. AlNH 2 and HAlNH are thermodynamically stable, with Al-NH 2 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. AlNH 2 absorbs strongly around 287, 249, and 200 nm, whereas the HAlNH absorption is centered around 370 and 233 nm." @default.
• W4381570337 created "2023-06-22" @default.
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• W4381570337 date "2023-05-30" @default.
• W4381570337 modified "2023-10-14" @default.
• W4381570337 title "Vibrational, Rotational, and Electronic Spectroscopy for Possible Interstellar Detection of AlNH₂ and HAlNH" @default.
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• W4381570337 doi "https://doi.org/10.3847/1538-4357/acc8c8" @default.
• W4381570337 hasPublicationYear "2023" @default.
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