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arxiv: 1001.2046 · v1 · submitted 2010-01-13 · ⚛️ physics.chem-ph · physics.atom-ph

Correlations beyond CCSD(T) for accurate study of Hg₂ and Cp₂

classification ⚛️ physics.chem-ph physics.atom-ph
keywords ccsdconstantscontributionsdissociationaccurateagreementamplitudesattain
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Contributions from high-order (non-perturbative triple and quadruple) cluster amplitudes to the dissociation energies, equilibrium distances, and vibrational constants for the ground states of van der Waals dimers Hg$_2$ and Cn$_2$ are evaluated. The incorporation of these contributions into the results of large-scale CCSD(T) calculations leads to non-negligible corrections of the computed molecular constants for Hg$_2$ (6% for the dissociation energy), and enables one to attain perfect agreement with the experimental values.

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