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cond-mat.mtrl-sci2006
Hydrogen bonding in infinite hydrogen fluoride and hydrogen chloride chains
Christian Buth, Beate Paulus
Hydrogen bonding in infinite HF and HCl bent (zigzag) chains is studied using the ab initio coupled-cluster singles and doubles (CCSD) correlation method. The correlation contribut…
cond-mat.mtrl-sci2004
The convergence of the ab-initio many-body expansion for the cohesive energy of solid mercury
Beate Paulus, Krzysztof Rosciszewski, Nicola Gaston +2
A many-body expansion for mercury clusters of the form E = \sum_{i<j}Δε_{ij} + \sum_{i<j<k}Δε_{ijk} + ... \quad, does not converge smoothly with increasing cluster size towards the…
cond-mat.mtrl-sci2004
Metallic bonding due to correlations: A quantum chemical ab-initio calculation of the cohesive energy of mercury
Beate Paulus, Krzysztof Rosciszewski
Solid mercury in the rhombohedral structure is unbound within the self-consistent field (Hartree-Fock) approximation. The metallic binding is entirely due to electronic correlation…