(GC-2) Computational Thermochemistry and Benchmarking of Reliable Methods
EMSL Project ID
1800
Abstract
There is a critical need for thermodynamic data in the design of energy efficient processes in the chemical industry, as well as at U.S. Department of Energy (DOE) sites that are safe and have minimal environmental impact. Such data is not limited to covalent interactions. Information about weaker intermolecular interactions 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 and fundamental understanding of the intermolecular forces of weakly bound systems. Benchmark calculations with high quality correlation-consistent basis sets and correlation energy treatments will be done on selected molecules to provide a set of results with which to compare other methods, to provide accurate heats of formation of small molecules whose values are not known, and to provide accurate assessment of the fundamental interactions of weakly bound systems, such as hydrogen bonded clusters and van der Waals complexes. More approximate treatments of the correlation energy/complete basis set limit based on modifications of the G1/G2 and PCI-X formalisms will be developed. A general purpose method for calculating the heats of formation of larger molecules based on isodesmic reactions will be developed.
Project Details
Project type
Capability Research
Start Date
1998-06-30
End Date
2000-05-31
Status
Closed
Released Data Link
Team
Principal Investigator
Team Members
Related Publications
Carroll, M., Findley, K.O., Stephenson, K. (2008). Characterization Methods for Ti-6Al-4V Implanted with High Energy Ions. Washington State University.
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Liu J, PK Thallapally, and DM Strachan. 2013. "Enhanced Nole Gas Adsorption in Ag@MOF-74Ni." Chemical Communications 50:466-468. doi:10.1039/C3CC47777K
Nune SK, PK Thallapally, A Dohnalkova, CM Wang, J Liu, and GJ Exarhos. 2010. "Synthesis and Properties of Nano Zeolitic Imidazolate Frameworks." Chemical Communications 46(27):4878–80.
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