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 obtained by use of the generalized London formula.

C6 dispersion coefficients from reduced dipole pseudospectra

FIGARI, GIUSEPPE;RUI, MARINA;COSTA, CAMILLA;MAGNASCO, VALERIO
2007-01-01

Abstract

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 obtained by use of the generalized London formula.
File in questo prodotto:
Non ci sono file associati a questo prodotto.

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11567/225123
 Attenzione

Attenzione! I dati visualizzati non sono stati sottoposti a validazione da parte dell'ateneo

Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus ND
  • ???jsp.display-item.citation.isi??? ND
social impact