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A quantum chemical study of small beryllium hydrides and their radical anions (1995)

Polášek, M. ; Zahradník, R.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 54 (1995), S. 93-98

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ISSN: 0020-7608

Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: Molecular structures of neutral and anionic beryllium hydrides have been investigated using ab initio calculations at the MP2 (geometries) and MP4 (energies)/6 - 31++G** levels. ZPE and (if possible) BSSE correction have been included. While BeH2- is not stable, the radical anion of the beryllium hydride dimer is significantly stabilized with respect to the neutral Be2H4 system. Moreover, this anion can appear in two isomeric forms with comparable stability. © 1995 John Wiley & Sons, Inc.

Additional Material: 3 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/qua.560540204

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