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Accurate evaluation of C6 dispersion coefficients for (H2)2
No full textThe pseudostate decomposition of accurate Kołos - Wolniewicz static dipole polarizabilities for ground-state H2 allows an extremely accurate evaluation of C6 dispersion coefficients for (H2)2
“Higher Polarizabilities of Ground state H2 and the C8 Dispersion Coefficients for H2-H2
No full textDipole polarizabilities and C6 dispersion coefficients for small atomic and molecular system
No full textAccurate evaluation of C6 dispersion coefficients for (H2)2 from pseudostate decomposition of H2 static dipole polarizabilities
No full textDipole polarizabilities and C6 dispersion coefficients for small atomic and molecular systems
No full textAn accurate evaluation of C6 dispersion coefficients for long-range interactions involving H, He, H+2 and H2 has been performed using the London formula in terms of ab initio pseudostate decomposition of the static dipole polarizabilities of the individual atoms and molecules
One-centre evaluation of dispersion coefficients between ground-state H atoms by means of linear gaussian pseudostates.
No full textOne-centre gaussian linear pseudostate evaluation of dispersion coefficients between ground-state H-atoms
No full textOne-centre Gaussian linear pseudostate evaluation of polarizabilities and dispersion coefficients for ground-state H atoms is seen to converge rapidly to accurate results which sensibly improve the corresponding optimized non-linear pseudostate calculations. The residual error is inherent to the GTO approximation of the unperturbed wavefunction. © 1991
Sul calcolo delle barriere rotazionali come somma di interazioni di coppie di orbitali locali
No full textLong-range dispersion and induction coefficients from the electric properties of the individual molecules
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