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- W70202989 abstract "As various things have a critical role to play in understanding the structure and bonding of molecular clusters, cluster science is an area that offers an unusually fruitful interaction between theory and experiment. This chapter discusses this beneficial interplay from the viewpoint of the theorist with particular reference to the small carbon cluster, C4. It also explains how the new developments in theory that are continually required permit such positive interactions with experiment. To appreciate the characteristics of clusters and their role in the transition to materials, it is requisite to understand in detail the structure and spectra of small clusters. The difficulty of experimentally obtaining structural information places a great emphasis on the development and application of predictive, correlated ab initio electronic structure theory. This chapter presents a series of new developments in the theory, including advances in many-body perturbation theory, analytical second-order second derivatives, coupled-cluster theory, and Fock-space, multi-reference coupled-cluster theory to provide different kinds of spectroscopic and structural information. In each case, a positive, synergistic interaction with experiment led to the confirmation or correction of the experimental result. In particular, the cyclic structure of C4, first predicted by theory, appears to have now been observed in Coulomb explosion experiments, a new approach to determining the structure of transient species." @default.
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- W70202989 date "1993-01-01" @default.
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- W70202989 title "Carbon Clusters: The Synergism Between Theory and Experiment" @default.
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- W70202989 doi "https://doi.org/10.1016/b978-0-444-89022-1.50009-2" @default.
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