NDLI: Resonating Valence Bond calculations on small anionic lithium clusters

Content Provider	Springer Nature Link
Author	Quintao, A. D. Vianna, R. O. Mohallem, J. R.
Copyright Year	1999
Abstract	We recast the Resonating Valence Bond theory, first introduced by Linus Pauling, in a nonorthogonal ab initio Valence Bond formalism and apply the method to study some properties of the anionic clusters .We show how to choose appropriate structures and orbitals, and also how to use the so-called metallic orbitals. The problem of interpreting the role of a specific Valence Bond structure looking up its weight in the general wave function is elucidated. Information about the excited states of the systems is obtained. The theory can make good qualitative predictions on the electronic behaviour of the clusters by using a wave function that is a linear combination of a small set of structures. Pauling's theory is shown to be quite appropriate for describing anionic systems, specially the small ones, where the loosely bounded electron largely influences the properties of the systems. We verify the preference of some clusters for linear geometries.
Starting Page	89
Ending Page	97
Page Count	9
File Format	PDF
ISSN	14346060
Journal	The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics
Volume Number	6
Issue Number	1
e-ISSN	14346079
Language	English
Publisher	EDP Sciences, Springer-Verlag
Publisher Date	1999-03-01
Publisher Place	Les Ulis
Access Restriction	One Nation One Subscription (ONOS)
Content Type	Text
Resource Type	Article
Subject	Atomic and Molecular Physics, and Optics

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Resonating Valence Bond calculations on small anionic lithium clusters