We have carried out high-level ab initio calculations on AlH2and its anion, as well as Franck-Condon factor calculations, which include anharmonicity and Duschinsky rotation, to simulate the photode-tachment 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-.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry