Showing papers by "Pavel Hobza published in 1979"
31 citations
TL;DR: In this article, the stability energy of the (H2)n clusters was calculated as a sum of the SCF interaction energy and the semi-empirical interaction correlation energy estimated according to Sinanoglu and Pamuk.
Abstract: Stabilization energy of the (H2)n clusters (n = 2–8) was calculated as a sum of the SCF interaction energy and the semiempirical interaction correlation energy estimated according to Sinanoglu and Pamuk. Optimum successive attachment of hydrogen molecules leads to the formation of a gas-phase “solvation” shell consisting of seven hydrogen molecules. Basis set effect has been found to be important with all clusters under study. The non-additivity effect was investigated with the (H2)4 cluster. Vertical ionization potentials of the clusters considered are predicted to be 0.4–0.6 eV lower than the ionization potential of the parent H2 molecule.
10 citations
TL;DR: The TΔS0 term has been estimated for various types of van der Waals molecules and its importance for the stability predictions has been demonstrated as discussed by the authors, and with hydrogen-bonded complexes the absolute values of ΔH0 and T ΔS0 are comparable at 289°K.
Abstract: The TΔS0 term has been estimated for various types of van der Waals molecules and its importance for the stability predictions has been demonstrated. With hydrogen-bonded complexes the absolute values of ΔH0 and TΔS0 are comparable at 289°K. With true van der Waals molecules the TΔS0 term even represents a dominant contribution to ΔG0.
7 citations