On the determination of potential energy surfaces of spectroscopic accuracy
β Scribed by Jonathan Tennyson; Bianca M. Dinelli; Oleg L. Polyansky
- Book ID
- 113258676
- Publisher
- Elsevier Science
- Year
- 1995
- Tongue
- English
- Weight
- 699 KB
- Volume
- 341
- Category
- Article
- ISSN
- 0166-1280
No coin nor oath required. For personal study only.
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
Previous spectroscopically determined potentials for both H 2 16 O and NO 2 are discussed. It is shown that a recent H 2 16 O potential energy surface due to D. Xie and G. Yan (1996. Chem. Phys. Lett. 248, 409), which was determined by fits to vibrational term values alone and was claimed to be more