13 research outputs found
Correlation effects in ionic crystals: I. The cohesive energy of MgO
Full text linkHigh-level quantum-chemical calculations, using the coupled-cluster approach
and extended one-particle basis sets, have been performed for (Mg2+)n (O2-)m
clusters embedded in a Madelung potential. The results of these calculations
are used for setting up an incremental expansion for the correlation energy of
bulk MgO. This way, 96% of the experimental cohesive energy of the MgO crystal
is recovered. It is shown that only 60% of the correlation contribution to the
cohesive energy is of intra-ionic origin, the remaining part being caused by
van der Waals-like inter-ionic excitations.Comment: LaTeX, 20 pages, no figure
Atom-Based Thermochemistry: Predictions of the Sublimation Enthalpies of Group 12 Chalcogenides and the Formation Enthalpies of their Polonides
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StructureâActivity Relationship Studies of Carcinogenic Activity of Polycyclic Aromatic Hydrocarbons Using Calculated Molecular Descriptors with Principal Component Analysis and Neural Network Methods
No full textIdentifying Relevant Molecular Descriptors Related to Carcinogenic Activity of Polycyclic Aromatic Hydrocarbons (PAHs) Using Pattern Recognition Methods
No full textElectronic Structure and Stability of Mono- and Bimetallic Borohydrides and Their Underlying Hydrogen-Storage Properties: A Cluster Study
No full textRadical Bonding: Structure and Stability of Bis(Phenalenyl) Complexes of Divalent Metals from across the Periodic Table
No full textInfrared Emission Spectra and Equilibrium Internuclear Distances of Gaseous HgH2 and HgD2
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Theoretical Study on the Mechanism of the [2 + 1] Thermal Cycloaddition between Alkenes and Stable Singlet (Phosphino)(silyl)carbenes
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