Ab initio study of structures and energies of Al2H4 and Al2H 4 − |
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| Authors: | Shan Xi Tian |
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| Affiliation: | (1) Hefei National Laboratory for Physical Sciences at Microscale, Laboratory of Bond Selective Chemistry, and Department of Chemical Physics, University of Science and Technology of China, Hefei, Anhui, 230026, People’s Republic of China |
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| 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 |
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| Keywords: | Electron Affinity Isomer Dialane(4) Franck– Condon factor Transition state |
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