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.
Teller's conditions for the crossing of adiabatic energy surfaces
โ Scribed by G.J. Hoytink
- Publisher
- Elsevier Science
- Year
- 1975
- Tongue
- English
- Weight
- 154 KB
- Volume
- 34
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
โฆ Synopsis
A critic-al review of Teller's derivation of the conditions for the crossing of two energy surfaces confirms the conclusions recently drawn by Rnzi Naqvi and Byers Brown that this derivation is fundamentally wrong.
๐ 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
A method is presenkd 10 sarch for the energy minrmum crossing poim bewren IHCI po~mudl surracrs \\lxh the ad or Ihe energy gmdiem and rhe optimization method with n conslraint The melhod hns been apphed LO LU'O lou-lying wiplel excited shades or chlorobenzene with the nb iniuo UHF warcfunclion.