A conceptual realization of stationary points using the Hessian matrix |
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Authors: | B D El-Issa and R N Budeir |
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Institution: | Chemistry Department, Kuwait University, P.O. Box 5969, 13060 Safat, Kuwait |
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Abstract: | In this study we use surface-fitting equations to generate the energy and its first derivative in terms of two torsional angles in the methanediol model, using GAUSSIAN 88 at the 4-31G level of approximation. The Hessian matrix is further used to locate the stationary points, and a Gaussian fit of the absolute values of the sum of the eigenvalues of the Hessian is used in order to generate a surface in which all the stationary points are identified. |
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