Selected boron, aluminum, and gallium trihalide and trihydride anions
Jakub Brzeski , Marcin Czapla , Piotr Skurski , Jack Simons
AbstractAb 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).
|Journal series||Chemical Physics, ISSN 0301-0104|
|Publication size in sheets||0.5|
|Keywords in English||trihalide anions, trihydride anions, calculations, electron affinity|
|Score|| = 25.0, 20-12-2017, ArticleFromJournal|
= 25.0, 20-12-2017, ArticleFromJournal
|Publication indicators||: 2016 = 1.767 (2) - 2016=1.747 (5)|
|Citation count*||1 (2018-08-18)|
* presented citation count is obtained through Internet information analysis and it is close to the number calculated by the Publish or Perish system.