摘要：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.
关键词：potential energy surfaces ; symbolic computation (computer algebra)
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