Ab initio simulation of the 2-D vibrational spectrum of dimanganese decacarbonyl

PHYS 527

Nicholas K. Preketes, preketes@umich.edu1, Porscha L. McRobbie, pmcrobbi@umich.edu2, and Eitan Geva, eitan@umich.edu1. (1) Department of Chemistry, University of Michigan, 930 N University, Ann Arbor, MI 48109-1055, (2) Department of Physics, University of Michigan, 930 N University, Ann Arbor, MI 48109-1055
In recent years, nonlinear multidimensional infrared spectroscopic techniques have been used extensively as a highly sensitive probe of molecular dynamics. Two-dimensional infrared spectroscopy (2D IR) builds upon the methodology of two-dimensional nuclear magnetic resonance spectroscopy and applies it to vibrational resonances such that 2D IR can be used as an ultrafast probe of molecular dynamics. The goal of this project is to calculate the 2D IR spectrum of dimanganese decacarbonyl from first principles using the theory of non-linear optical response functions. Density functional calculations are used to parameterize an accurate quartic force field for the infrared active carbonyl stretching modes of the system. The 2D IR spectrum is then calculated by simulating the quantum dynamics based on the force field. These calculations are expected to help in the interpretation of the recently measured 2D IR spectrum of this molecule.
 

PHYS Poster Session - General Theory
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