Analysis of the concept of minimum energy path on the potential energy surface of chemically reacting systems
β Scribed by Wolfgang Quapp; Dietmar Heidrich
- Publisher
- Springer
- Year
- 1984
- Tongue
- English
- Weight
- 823 KB
- Volume
- 66
- Category
- Article
- ISSN
- 1432-2234
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π SIMILAR VOLUMES
An improved gradient-based algorithm is presented for the determination of the minimum energy point on the crossing seam hypersurface between two arbitrary potential energy hypersurfaces. The Hessian matrix is updated employing the gradient information. The method is demonstrated in a study of some
## Abstract A systematic derivation of the concepts of available potential energy of Lorenz and Van Mieghem from an extended concept of exergy is performed. This procedure leads to an extension of Van Mieghem's global theory to a local formulation which can be used in limitedβarea models. In the li