We have carried out high-level ab initio calculations on AlH2 and its anion, as well as Franck-Condon factor calculations, which include anharmonicity and Duschinsky rotation, to simulate the photodetachment spectrum of AlH2(-), with the aim of assigning the very recently reported photodetachment spectrum of AlH2(-) [X. Zhang, H. Wang, E. Collins, A. Lim, G. Ganteför, B. Kiran, H. Schnöckel, B. Eichhorn, and K. Bowen, J. Chem. Phys. 138, 124303 (2013)]. However, our simulated spectra do not support the assignment of the reported experimental spectrum to AlH2(-).
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http://dx.doi.org/10.1063/1.4811671 | DOI Listing |
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