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Molecular Minimisation of Planar Molecules

Author(s): R. Andrew Davies

Journal: Philosophic Nature
ISSN 0974-4215

Volume: 1;
Issue: 2;
Start page: 153;
Date: 2009;
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Keywords: potential energy surfaces | symbolic computation (computer algebra)

A novel approach (Phil. Nat., 2009, 1(1), 19-32) to molecular minimisation based upon differentiation of thepotential energy terms of a molecular force field with respect to the internal coordinates improves upon the usual inefficientapproach of optimising atomic positions subject to restraining forces generated by the force field. A numericalapproach for minimisation of planar HXXH (X = C, N, O) is described. The general applicability of the approach isalso demonstrated for other planar molecules.
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