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J Chem Phys. 2007 Jul 14;127(2):024104.

Molecular potential energy surfaces constructed from interpolation of systematic fragment surfaces.

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  • Research School of Chemistry, Australian National University, Canberra ACT 0200, Australia. collins@rsc.anu.edu.au


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.

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