Electric field convergence versus atomic basis sets in all-siliceous zeolites
نویسندگان
چکیده
The electrostatic potential (EP) and electric field (EF) are calculated in the TON and CHA zeolites using periodic hybrid B3LYP, PBE, and PW91 functionals considering eight basis sets. Relative root mean square differences between the EP or EF values estimated between the different basis sets are evaluated in several domains available for adsorbate molecules in both zeolites. The EP is interpreted in terms of ionicity of the framework.
منابع مشابه
Convergence of electric field and electric field gradient versus atomic basis sets in all-siliceous and Mg substituted phillipsites
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عنوان ژورنال:
- Journal of computational chemistry
دوره 29 1 شماره
صفحات -
تاریخ انتشار 2008