A Stable Derivative of the Global Minimum on the Si6H6 Potential Energy Surface
✍ Scribed by Kai Abersfelder; Dr. Andrew J. P. White; Dr. Raphael J. F. Berger; Prof. Dr. Henry S. Rzepa; Prof. Dr. David Scheschkewitz
- Publisher
- John Wiley and Sons
- Year
- 2011
- Tongue
- English
- Weight
- 794 KB
- Volume
- 50
- Category
- Article
- ISSN
- 0044-8249
No coin nor oath required. For personal study only.
📜 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
We report here the determination of a new potential energy surface for the electronic ground state of the H 2 Te molecule by fitting to an extensive set of very recent experimental spectroscopic data (see J.-M. Flaud, P. Arcas, H. Bu ¨rger, O. Polanz, and L. Halonen, J. Mol. Spectrosc. 183, 310-335
## Abstract In the present paper, kinetic isotope effects of the title reaction are studied with canonical variational transition state theory on the modified Wang Bowman (MWB) potential energy surface (PES) (__Chem Phys Lett__ 2005, 409, 249) and the ab initio calculations at the quadratic configu
The multidimensional potential energy surface for a soluble analog of a chiral phase is computed with MM2 and MNDO. Minimum energy conformations are located. The minimum energy reaction pathway between these forms is located, and the templating ability of these phases is described.
## Abstract Based on the assumption that the conformational energy surface of a protein molecule can be approximated near the global minimum point by a multidimensional parabola, conformational fluctuations in the native state are discussed. In this approximation the conformational fluctuations can