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The electronic structure and one-electron properties of BH computed from SCF and CI wave functions

✍ Scribed by Stewart A. Houlden; Imre G. Csizmadia

Publisher
Springer
Year
1977
Tongue
English
Weight
469 KB
Volume
44
Category
Article
ISSN
1432-2234

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The structural, electronic, bonding, and elastic properties of the low-temperature orthorhombic phase of NH 3 BH 3 are studied by means of first-principles total energy calculations based on the pseudopotential method. The calculated structural parameters of NH 3 BH 3 are found to be in good agreeme