The Cr2 potential energy curve studied w
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K. Andersson; B.O. Roos; P.-Å. Malmqvist; P.-O. Widmark
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Article
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1994
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Elsevier Science
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English
⚖ 741 KB
The potential energy curve of the Crz ground state has been obtained by multiconfigurational second-order perturbation theory. In this study 6-8 singularities appear in the potential curve for bond distances ranging from 1.5 to 2.2 A. However, these singularities are weak enough to allow the determi