Thursday, October 25, 2007 - 2:20 PM
Redbud A (Greenville Hyatt Regency Hotel)
277

Benchmark Ab Initio Computations of Bond-Breaking Potentials

C. David Sherrill, Georgia Institute of Technology, Atlanta, GA

A crucial ingredient in the development of potentials for bond-breaking reactions is a set of high-quality quantum mechanical data which can serve as benchmarks. Although such data is very scarce, advances in algorithms and computer power have enabled the computation of bond-breaking potentials for several small molecules using full configuration interaction, which exactly solves the electronic Schroedinger equation within the given one-particle basis set. Using this data, several single- and multi-reference quantum chemical methods will be assessed for their reliability in describing bond-breaking reactions. Hybrid and macroconfiguration coupled-cluster methods will be introduced and assessed in this context.