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
On the non-crossing rule for potential energy surfaces of polyatomic molecules
β Scribed by K. Razi Naqvi
- Publisher
- Elsevier Science
- Year
- 1972
- Tongue
- English
- Weight
- 178 KB
- Volume
- 15
- Category
- Article
- ISSN
- 0009-2614
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β¦ Synopsis
It is shown that the non-crossing rule for the intersection of potential energy curves of diatomic molecules applies also to potential energy surfaces of polyatomic molecules.
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