@article{c5315e86cdb845008beb20b044c71eb0,
title = "Quantum chemical studies of M(BH4)n and M(AlH4)n, M=Li and Na",
abstract = "The ionic clusters of boron tetrahydride anions (boronhydrides) and aluminum tetrahydride anions (alanate) with Li and Na ions were studied using the ab initio molecular orbital theories. The structures of the clusters of '- and [H3XH2XH3]-, are also found in the intermediates of the ionization processes.",
keywords = "Hydrogen detachment, Metal alanates, Metal boronhydrides, MP2 calculation, Reduction and oxidation",
author = "Yumie Kawasaki and Chiaki Ishibashi and Suehiro Iwata and Hidenori Matsuzawa",
note = "Funding Information: We acknowledge Dr. Nobuko Ohba of Toyota Central Research & Development Laboratories for informing us the literature related to M(BH 4 ) crystals. The work is partially supported by the Grants-in-Aid for Science Research (No. 2355031 ) of JSPS. A part of computations were carried out at the RCCS, Okazaki Research Facilities, National Institutes of Natural Sciences.",
year = "2014",
month = sep,
day = "1",
doi = "10.1016/j.comptc.2014.05.016",
language = "English",
volume = "1043",
pages = "79--89",
journal = "Computational and Theoretical Chemistry",
issn = "2210-271X",
publisher = "Elsevier B.V.",
}