Selected boron, aluminum, and gallium trihalide and trihydride anions

Jakub Brzeski , Marcin Czapla , Piotr Skurski , Jack Simons

Abstract

Ab initio methods with flexible orbital basis sets are used to examine the electron binding strengths of tri-fluorides, tri-chlorides, and tri-hydrides of B, Al, and Ga. The adiabatic electron affinities are found to increase with increasing atomic number of the central atom. For any given central atom M (M = B, Al, Ga), the adiabatic and vertical electronic stability for MCl3 is larger than that of the corresponding MF3. The tri-hydrides have quite different electron binding strengths than the corresponding tri-halides. BH3 has a very small EA (ca. 0.02 eV) and its anion is planar whereas the tri-halide anions and AlH3− and GaH3− are non-planar. AlH3 and GaH3 have considerably smaller EAs (ca. 0.3 eV) than the Al and Ga tri-halides (0.9–1.8 eV). In all, these anions provide species whose electron binding strengths span a considerable range (0.3–1.8 eV).
Author Jakub Brzeski PChK
Jakub Brzeski,,
- Laboratory of Quantum Chemistry
, Marcin Czapla PChK
Marcin Czapla,,
- Laboratory of Quantum Chemistry
, Piotr Skurski PChK
Piotr Skurski,,
- Laboratory of Quantum Chemistry
, Jack Simons
Jack Simons,,
-
Journal seriesChemical Physics, ISSN 0301-0104
Issue year2017
Vol482
Pages387-392
Publication size in sheets0.5
Keywords in Englishtrihalide anions, trihydride anions, calculations, electron affinity
DOIDOI:10.1016/j.chemphys.2016.05.008
URL http://dx.doi.org/10.1016/j.chemphys.2016.05.008
Languageen angielski
Score (nominal)25
ScoreMinisterial score = 25.0, 20-12-2017, ArticleFromJournal
Ministerial score (2013-2016) = 25.0, 20-12-2017, ArticleFromJournal
Publication indicators WoS Impact Factor: 2016 = 1.767 (2) - 2016=1.747 (5)
Citation count*1 (2018-06-21)
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* presented citation count is obtained through Internet information analysis and it is close to the number calculated by the Publish or Perish system.
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