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Accurate Theoretical Studies of Small Elemental Clusters

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Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy

Part of the book series: Understanding Chemical Reactivity ((UCRE,volume 13))

Abstract

This article reviews the applications of accurate quantum chemical techniques to the study of atomic clusters. In particular, we focus on clusters of the main group elements boron, aluminum, carbon, silicon, phosphorus, and sulfur. Only smaller cluster systems are included since calculations with chemical accuracy are available only for these systems. Particular emphasis is placed on the applications of Gaussian-1 and Gaussian-2 theories. Comparisons with recent experimental values for the binding energies of carbon clusters (C2–C7) and silicon clusters (Si2–Si7) indicate an accuracy of about 0.1-0.2 eV for these methods.

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  1. AT&T Bell Laboratories, Murray Hill, New Jersey, 07974, USA

    Krishnan Raghavachari

  2. Chemical Technology Division, Argonne National Laboratory, Argonne, Illinois, 60439, USA

    Larry A. Curtiss

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Raghavachari, K., Curtiss, L.A. (1995). Accurate Theoretical Studies of Small Elemental Clusters. In: Langhoff, S.R. (eds) Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy. Understanding Chemical Reactivity, vol 13. Springer, Dordrecht. https://doi.org/10.1007/978-94-011-0193-6_5

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