Correlations beyond CCSD(T) for accurate study of Hg$_2$ and Cp$_2$

Details Correlations beyond CCSD(T) for accurate study of Hg$_2$ and Cp$_2$ Correlations beyond CCSD(T) for accurate study of Hg$_2$ and Cp$_2$

2010-01-13

arxiv.org/abs/1001.2046v1

Physics

Chemical Physics

Scientific paper

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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