Projects per year
An iterative numerical procedure is proposed to evaluate the variation of the dependence versus the internuclear distance of several molecular properties (polarizabilities, multipole moments) of hydrogen adsorbed within zeolite A. Dealing with a method which includes only the vibrational perturbation, it is shown that the dependence on internuclear distance of the properties of H does not change upon adsorption in NaA as compared to the gas. © 1997 Published by Elsevier Science B.V.
|Number of pages||9|
|Journal||Chemical Physics Letters|
|Publication status||Published - 8 Aug 1997|
Distributed multipole analyses of zeolite and aluminophosphate frameworks calculated with a periodic Hartree-Fock Scheme
1/08/97 → 31/12/04
1/08/96 → 31/12/04