MAGNASCO , Valerio

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Revisitation of the Heitler–London theory for H2 shows that the exchange-overlap component of the bond energy has a strength which is maximum at the bond length. Making the usual assumptions typical of elementary Hückel theory including overlap it is similarly found that in the valence bond description of the chemical bond covalent bonding is...

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A recently proposed interpolation technique for FDPs is extended to cover static pseudospectra of monomers as well. Reduced 4-term dipole pseudospectra are obtained for the ground states of H, He, H-2(+), H-2, LiH, BeH2, BH, giving dispersion constants from which highly accurate C-6 dispersion coefficients for all homo- and hetero-dimers are...

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A knowledge of the H(1s) pseudospectrum allows one to calculate the one-centre second-order perturbation energies for the H(1s)-H+ interaction. The efficiency of such calculations is tested in detail for induction, exchange-induction, first-order overlap and Murrell-Shaw-Musher-Amos second-order energies for the ground and excited state H2+ at...

T-dependent long-range Keesom coefficients are evaluated up to the R10 term for small values of the dimensionless parameter |all'|. For large values of |all'| corrections must be introduced mostly for the dipole–dipole term, the correct values of C6 being best obtained from a recently derived asymptotic formula. The corresponding attractive...

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Long-range dispersion and induction coefficients for the homodimers of Li-2, Na-2, K-2 are evaluated in the LALBM scheme using explicit formulae presented previously and numerical values of moments, polarizabilities and dispersion constants obtained from 2-term reduced spectra of the Kaiserslautern group. While induction coefficients are 5-8...