A Full Configuration Interaction calculation of the density dependence of the 3He shielding constant.
Articolo
Data di Pubblicazione:
2002
Abstract:
The interaction-induced changes in the $^3$He shielding constant
of the helium dimer have been calculated using the Full
Configuration Interaction method and large basis sets. From these
data the first virial coefficient for the $^3$He isotropic
shielding constant in gaseous helium has been determined. At room
temperature it is negligibly small, approximately -0.006
cm$^3$mol$^{-1}$ and it increases monotonically with the
temperature. This behaviour is caused by the monotonic dependence
of the isotropic shielding constant of He$_2$ on the interatomic
distance. In addition, the non-relativistic value of the shielding
constant of the isolated He atom was estimated to be
$\sigma^{iso}$=59.932~ppm.
of the helium dimer have been calculated using the Full
Configuration Interaction method and large basis sets. From these
data the first virial coefficient for the $^3$He isotropic
shielding constant in gaseous helium has been determined. At room
temperature it is negligibly small, approximately -0.006
cm$^3$mol$^{-1}$ and it increases monotonically with the
temperature. This behaviour is caused by the monotonic dependence
of the isotropic shielding constant of He$_2$ on the interatomic
distance. In addition, the non-relativistic value of the shielding
constant of the isolated He atom was estimated to be
$\sigma^{iso}$=59.932~ppm.
Tipologia CRIS:
01.01 Articolo in rivista
Elenco autori:
Rizzo, Antonio
Link alla scheda completa:
Pubblicato in: