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Henry constants predicted using multipole expansion for the interaction energies
Author(s) -
Tielens Frederik,
Geerlings Paul
Publication year - 2001
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.1307
Subject(s) - multipole expansion , chemistry , van der waals force , ab initio , atom (system on chip) , computational chemistry , radius , van der waals radius , adsorption , binding energy , interaction energy , atomic physics , molecule , physics , quantum mechanics , organic chemistry , computer security , computer science , embedded system
In line with the former studies of our group concerning the ab initio (parameter‐free) calculation of adsorption‐related properties, a new simple and powerful method is presented and applied to the adsorption of N 2 , O 2 , CO, CO 2 , and C 2 H 2 in zeolite Y. The calculation method is investigated and some refinements on the calculation strategy are introduced. The calculation method is based on the expansion of the interaction energy in terms of the multipole moments and polarizabilities. The molecular electrical properties were calculated at a high level on the B3LYP/cc‐aug‐pV(Q or 5)Z. A relationship between the van der Waals radius and the radius of an atom of the interacting molecule in a charge field is proposed. © 2001 John Wiley & Sons, Inc. Int J Quant Chem 84: 58–69, 2001