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

2010/01/13 by A. N. Petrov, Petrov, A. N., N. S. Mosyagin +10
Physics and Astronomy · #Advanced Chemical Physics Studies #Atomic Physics (physics.atom-ph) #Atomic and Molecular Physics #Chemical Physics (physics.chem-ph) #Cold Atom Physics and Bose-Einstein Condensates #FOS: Physical sciences #physics.atom-ph #physics.chem-ph

paper · pdf · doi:10.48550/arxiv.1001.2046

arxiv created 2010/01/13 · openalex publication_date 2010/01/13 · arxiv updated 2010/01/14 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

Abstract

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 Hg₂ and Cn₂ 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 Hg₂ (6% for the dissociation energy), and enables one to attain perfect agreement with the experimental values.

Related

• Is valence CCSD(T) enough for the binding of water clusters? The isomers of (H₂O)₆ and (H₂O)₂₀ as a case study
• Accurate calculations of the dissociation energy, equilibrium distance and spectroscopic constants for the Yb dimer
• Post-CCSD(T) corrections to bond distances and vibrational frequencies: the power of Λ
• Is CCSD(T) a proper standard for dipole moment calculations? An analysis considering diverse diatomic species
• Another Angle on Benchmarking Noncovalent Interactions