Ab initio study of structures and energies of Al2H4 and Al2H 4 −

Abstract

The low-lying isomers of Al2H4 and their anions are investigated with the hybrid density functional B3LYP, the coupled-cluster CCSD and CCSD(T) methods, and the electron propagator theory. The positive adiabatic electron affinities 5,798 and 10,112 cm−1 are predicted for the neutral C2v and D2d symmetric isomers, respectively. The D2h symmetric anion is more stable by 852 cm−1 than the C2v symmetric anion. The photodetachment spectra for Al2H4− anions at the C2v and D2h symmetries are simulated on the basis of the Franck–Condon factor calculations, indicating a reasonable way to study the transition state of the intramolecular torsion process