Abstract
The molecular potential energy surface governs the motion of the atomic nuclei for a molecule in an isolated electronic state. For a molecule of N atoms, this surface is a function of 3N-6 internal coordinates which determine the shape of the molecule. For molecules undergoing chemical reaction, the surface is a relatively complicated function of these many coordinates. Methods have now been developed which allow us to construct this surface as an interpolation of Taylor expansions of the surface around molecular configurations scattered throughout the accessible space.
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Keywords
- Potential Energy Surface
- Minimum Energy Path
- Molecular Configuration
- Total Electronic Energy
- Data Point Location
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Collins, M.A. (2003). Molecular Potential Energy Surfaces by Interpolation. In: Sloot, P.M.A., Abramson, D., Bogdanov, A.V., Gorbachev, Y.E., Dongarra, J.J., Zomaya, A.Y. (eds) Computational Science — ICCS 2003. ICCS 2003. Lecture Notes in Computer Science, vol 2660. Springer, Berlin, Heidelberg. https://doi.org/10.1007/3-540-44864-0_17
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DOI: https://doi.org/10.1007/3-540-44864-0_17
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