Ab initio computation of a 6-D LiH + H2 potential energy surface

PHYS 525

Brian K. Taylor, btaylor@uttyler.edu, Department of Chemistry, University of Texas at Tyler, Tyler, TX 75799
We are computing a fully six-dimensional potential energy surface (PES) for the lithium hydride + molecular hydrogen Van der Waals complex. This surface will completely describe the interaction between LiH and H2 making no rigid rotor approximations. With the exception of H2 + H2, no other full six-dimensional diatom-diatom PES has been published. Our ab initio techniques and fitting methods for obtaining the PES will be described. The H2 + LiH potential will be compared to our previously computed He + LiH potential and differences and similarities will be discussed. We will also show calculations on the H2 and LiH monomers that explain some of the features seen the PES.
 

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