DFT TEST STUDY ON VAN DER WAALS DIMERS
Loading...
Date
2003
Journal Title
Journal ISSN
Volume Title
Publisher
Ohio State University
Abstract
Potential energy surfaces are obtained in the framework of the supermolecule approach by using density functional theory and basis sets optimized in generalized gradient approximation exchange-correlation calculations supplemented by bond functions placed at the midpoint of the van der Waals bond. They are compared to surfaces obtained using single and double excitation coupled-cluster theory with noniterative treatment of triple excitations CCSD(T) and correlation-consistent basis sets supplemented by bond functions. Bonding properties and Vertical excitation electronic spectra of $N_{2}$ --- He and $CO^{+}$ --- He van der Waals molecules will be presented and compared to recent theoretical results.
Description
Author Institution: Department of Chemistry, Simon Bolivar University; Department of Chemistry and Biochemistry, Baylor University; Department of Chemistry, Simon Bolivar University