Chemical binding in small molecules by the spin-density-functional formalism

Conference · Wed Jan 01 04:00:00 EST 1975 · Int. J. Quant. Chem., Symp., no. 9, pp. 89-93

OSTI ID:4081439

Gunnarsson, O; Johansson, P; Lundqvist, S; Lunqvist, B I

A brief review is given of some results within the spin-density- functional (SDF) formalism. The local-spin-density (LSD) approximation, that is, the approximation which is formally exact in the limit of slow and weak spatial variations, gives results of a useful accuracy for valence electrons in atoms and solids, and the accuracy for molecules may be illustrated by the hydrogen- molecule energy curves in the lowest $sup 1$$Sigma$$sup +$ sub g/ and $sup 3$$Sigma$$sup +$ /sub u/ states being about 0.3 eV from the exact result. Good results are obtained for H$sub 3$$sup +$, H$sub 3$, and H$sub 3$$sup -$, too. Applications to He$sub 2$$sup +$ and He$sub 2$$sup 2+$ inform about the range of applicability of the approximation. Further, the new numerical method developed for these molecular applications allows an evaluation of the multiple-scattering X$alpha$ method, showing shortcomings of both the potential and the multiple- scattering approach used in this method. It is argued that the SDF formalism within the LSD approximation is physically superior to the X$alpha$ method and provides a simple and useful method for applications within a broad range, such as calculations on molecules and chemisorption systems. (auth)

• Research Organization: Chalmers Univ. of Tech., Goteborg
• NSA Number: NSA-33-021260
• OSTI ID: 4081439
• Conference Information: Journal Name: Int. J. Quant. Chem., Symp., no. 9, pp. 89-93
• Country of Publication: United States
• Language: English

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