𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Electron density and localizability in BH

✍ Scribed by R. Daudel; M.E. Stephens; L.A. Burke; G. Leroy

Book ID
103020204
Publisher
Elsevier Science
Year
1977
Tongue
English
Weight
442 KB
Volume
52
Category
Article
ISSN
0009-2614

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✦ Synopsis

Three partitioning

methods are compared for the molecule BH. They are by minimum fluctuations, intersections of isodensity contours for local!zed molecular orbitals, and the virial partitioning method. The first two methods were found to partition BH very rimildrly, such that the centroids of charge can be calculated for three loges defined by minimum fiuctuation and using the localized molecular orbitals.

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## Abstract We present structural, electronic, bonding and vibrational properties of new type hydrogen storage material calcium amidoborane ${\rm Ca}({\rm NH}\_{2}{\rm BH}\_{3})\_{2}$ by first principles density functional theory using plane wave pseudopotential method. The calculated ground state