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DOI: 10.1002/jcc.20775
OpenAccess: Closed
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Electric field convergence versus atomic basis sets in all‐siliceous zeolites
A. V. Larin,D. N. Trubnikov,Daniel P. Vercauteren
Basis (linear algebra)
Electric field
Convergence (economics)
2007
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.
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“Electric field convergence versus atomic basis sets in all‐siliceous zeolites” is a paper by A. V. Larin D. N. Trubnikov Daniel P. Vercauteren published in 2007. It has an Open Access status of “closed”. You can read and download a PDF Full Text of this paper here.