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Basis sets for ab initio periodic Hartree—Fock studies of zeolite/adsorbate interactions: He, Ne, and Ar in silica sodalite
Author(s) -
Nada Roberto,
Nicholas John B.,
McCarthy Maureen I.,
Hess Anthony C.
Publication year - 1996
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/(sici)1097-461x(1996)60:4<809::aid-qua3>3.0.co;2-0
Subject(s) - sodalite , basis set , ab initio , chemistry , hartree–fock method , basis (linear algebra) , ab initio quantum chemistry methods , computational chemistry , zeolite , atomic physics , physics , molecule , density functional theory , catalysis , organic chemistry , mathematics , geometry
Silica sodalite is an ideal model system to establish base‐line computer requirements of ab initio periodic Hartree‐Fock (PHF) calculations of zeolites. In this article, we investigate the effect of various basis sets on the structural and electronic properties of bulk silica sodalite. We also study the interaction of He, Ne, and Ar with the sodalite cage. Our work shows that basis‐set superposition errors (BSSE) in calculations using STO‐3G and 6‐21G(*) basis sets are as large as the interaction energies, leading to poor confidence in the results. To cure this problem, we present high‐quality basis sets for Si, O. He, Ne, and Ar, optimized for use with PHF methods, and demonstrate that the new basis set greatly reduces BSSE. The theoretical barriers for transfer of the rare gases between sodalite cages are 5.6, 13.2, and 62.1 kcal/mol for He, Ne, and Ar. © 1996 John Wiley & Sons, Inc.