Application of the BAC-MP4 method and its variations in determining thermochemical properties of molecules
- Sandia National Lab., Livermore, CA (United States)
The Bond-Additivity-Corrected Moller-Plesset 4th order perturbation theory method (BAC-NW4) has demonstrated its ability to provide accurate thermochemical properties of small gas-phase molecules (up to eight heavy atoms plus hydrogens). Such properties include the enthalpies, entropies, free energies, etc. for both radicals and closed-shell stable species as well as for transition-state structures. This has enabled one to calculate useful reaction rates for gas-phase molecules. To improve the accuracy of the BAC method, variations have been developed, such as using the MP2 method for geometry optimizations rather than the Hartree-Fock method, and using larger basis sets for the MP4 step. In order to treat larger molecules, the NW2 method has been used for the single-point energy step (i.e., BAC-MP2). In this paper, we discuss the objectives and limitations of the BAC paradigm and its future development directions. In particular, we present means to treat larger molecules, disparate oxidation states, and heavier-Z elements.
- OSTI ID:
- 538981
- Report Number(s):
- CONF-960807--
- Country of Publication:
- United States
- Language:
- English
Similar Records
The thermochemistry and reaction mechanisms in the decomposition of energetic materials
BAC-MP4 predictions of thermochemistry for the gas-phase tin compounds in the Sn-H-C-Cl system.