AB INITO TEST STUDY ON THE VERTICAL EXCITATION ENERGY OF VAN DER WALLS 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 high level ab initio methods, of quantum chemistry with different basis sets, constructed to give accurate values for the electric moments and polarizabilities, and supplemented by bond functions placed at the midpoint, will be discussed. Vertical excitation electronic spectra of the diatomic van der Waals $CO- H_{2}$. $CO - He$ and $N_{2} - He$ molecules will be presented and compared with recent experimental results.
Description
Author Institution: Department of Chemistry, Simon Bolivar University; Department of Chemistry and Biochemistry, Baylor University