(emsl2480)Computational Thermochemistry and Benchmarking of Reliable Methods
EMSL Project ID
2480
Abstract
There is a critical need for thermodynamic data in the design of energy efficient processes for use by the chemical industry, as well as for use by U.S. Department of Energy (DOE) nuclear production sites, that are safe and have minimal environmental impact. Such data is not limited to covalent interactions, e.g. the making and breaking of bonds. Information about weaker intermolecular interactions, such as hydrogen bonding, is also needed to design molecular processes. This proposal seeks computer resources to develop a computational chemistry technology implemented on high performance parallel computers to provide such thermodynamic information about strong and weak chemical interactions. Benchmark calculations with high quality correlation-consistent basis sets and correlation energy treatments (second order perturbation theory (MP2) and coupled cluster theory (CCSD(T)) will be done on selected molecules to provide a set of results with which to compare other methods. These results will also provide accurate heats of formation of small molecules whose values are not known experimentally, and to provide accurate assessment of the fundamental interactions of weakly bound systems, such as hydrogen bonded clusters and van der Waals complexes.
Project Details
Project type
Capability Research
Start Date
2002-05-14
End Date
2004-05-20
Status
Closed
Released Data Link
Team
Principal Investigator