Tuesday, 24 May 2005 - 1:30 PM

This presentation is part of: Electronic Structure in Chemistry II

Ab Initio electronic structure calculations for N-aromatic assemblies

Diane Evans and Janice Reutt-Robey. University of Maryland, College Park, MD

This study is aimed at understanding the supramolecular structure formation of a class of N-heteroaromatic molecules adsorbed on Ag (111). Scanning tunneling microscopy (STM) images of isonicotinic acid (INA), 9-acridine carboxylic acid (9-ACA) and co-adsorbed 9-ACA/C60 demonstrate basal plane pi-pi interaction, acceptor-donor hydrogen bonding (HB) and dispersive force field affects. To determine how these interactions scale relative to one another, ab initio electronic structure calculations were performed at the HF, MP, and LMP2 level of theory for the single monomer and several dimer and trimer conformers of each N-heteroaromatic class member.

This work was supported by Pittsburgh Supercomputing Center (PSC) under Grant No. CHE050007P and National Science Foundation under CHE-01-36401.

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