Modeling circular dichroism of some high-symmetry chiral molecules: ADF and Gaussian calculations

PHYS 595

Carl Trindle, cot@virginia.edu, Chemistry Department, University of Virginia, McCormick Rd, Charlottesville, VA 22904 and Zikri Altun, zikalt@superonline.com, Physics Department, Marmara University, Goztepe Kampus, Istanbul, Turkey.
Following a suggestion from Caldwell and Eyring, we have investigated the circular dichroism spectra of several molecular systems of high symmetry but chiral owing to their lack of a plane of symmetry. We employ the TD-DFT method of Stephens et al as realized in Gaussian 03 and the method of Casida as incorporated in the Amsterdam Density Functional suite. The high-symmetry systems described here are somewhat larger than those used to evaluate the influence of basis sets and density functional choice, and for such large systems the very extensive basis sets recommended by most investigators may not be suitable for routine use. We observe that useful results for these systems can be obtained in modest bases, and in particular that diffuse functions may not be required for informative use of the ADF implementation.
 

PHYS Poster Session - Computational Spectroscopy and Reaction Dynamics
7:30 PM-10:00 PM, Wednesday, April 9, 2008 Morial Convention Center -- Hall A, Poster

Division of Physical Chemistry

The 235th ACS National Meeting, New Orleans, LA, April 6-10, 2008