Rotational and vibrational energy levels of the H-/H2 dimer using coupled cluster calculations and quantum Monte Carlo methods

PHYS 555

Patrick K. Moehlen and Robert J. Hinde, rhinde@utk.edu. Department of Chemistry, University of Tennessee, Knoxville, TN 37996
Wang and Andrews [J. Phys. Chem. A, 108, p. 1103 (2004)] recently observed a feature in the infrared absorption spectra of metal doped solid hydrogen matricies, substantially red-shifted from the H2 gas phase vibrational frequency, that they attributed to H2 molecules near H- atomic anions. The V=0 and V=1 energy levels for H-/H2 were calculated from high-level first-principle calculations. These are used with quantum Monte Carlo techniques to simulate H- in a cage of 12 H2 molecules and predict the line shape of H- doped H2. We investigate the effect of the polarizability and hyperpolarizability of H- and H2 on the dipole moment function for this interaction.
 

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