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A quantum chemical study of small beryllium hydrides and their radical anions
Author(s) -
Polášek M.,
Zahradník R.
Publication year - 1995
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560540204
Subject(s) - beryllium , chemistry , ab initio , quantum chemical , dimer , ion , hydride , computational chemistry , ab initio quantum chemistry methods , electronic correlation , inorganic chemistry , molecule , organic chemistry , metal
Molecular structures of neutral and anionic beryllium hydrides have been investigated using ab initio calculations at the MP 2 (geometries) and MP 4 (energies)/6 – 31 ++ G** levels. ZPE and (if possible) BSSE correction have been included. While BeH 2 − is not stable, the radical anion of the beryllium hydride dimer is significantly stabilized with respect to the neutral Be 2 H 4 system. Moreover, this anion can appear in two isomeric forms with comparable stability. © 1995 John Wiley & Sons, Inc.