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- Title
Molecular potential energy surfaces constructed from interpolation of systematic fragment surfaces.
- Authors
Collins, Michael A
- Abstract
A systematic method for approximating the ab initio electronic energy of molecules from the energies of molecular fragments has previously been presented. Here it is shown that this approach provides a feasible, systematic method for constructing a global molecular potential energy surface (PES) for reactions of a moderate-sized molecule from the corresponding surfaces for small molecular fragments. The method is demonstrated by construction of PESs for the reactions of a hydrogen atom with propane and n-pentane.
- Publication
The Journal of chemical physics, 2007, Vol 127, Issue 2, p024104
- ISSN
0021-9606
- Publication type
Journal Article
- DOI
10.1063/1.2746025