DFT TEST STUDY ON VAN DER WAALS DIMERS
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Date
2000
Journal Title
Journal ISSN
Volume Title
Publisher
Ohio State University
Abstract
Studies in the framework of the supermolecule approach, using density functional theory with basis sets optimized for generalized gradient approximation exchange-correlation calculations, and constructed to give accurate values for nonbonding interaction, will be discussed. Bonding properties of the diatomic van der Waals $CO - He$ and $N_{2} - He$ molecules will be presented and compared with recent experimental and theoretical results.
Description
Author Institution: Department of Chemistry, Simon Bolivar University; Department of Chemistry and Biochemistry, Baylor University