A study of stationary points of interest on the surface of (CsHs)s in presented. Reported observations of splittings of lines in the infrared spectrum of the acetylene trimer suggest strongly that there are several conformations of interest that need to be identified. It is confirmed by ab initio ca
Stationary points on the H2CO potential energy surface: dependence on theoretical level
โ Scribed by Frank Jensen
- Book ID
- 105887112
- Publisher
- Springer
- Year
- 1998
- Tongue
- English
- Weight
- 254 KB
- Volume
- 99
- Category
- Article
- ISSN
- 1432-2234
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๐ SIMILAR VOLUMES
The determination of minima and saddle points on the potential energy surfaces of the hydrogen bonded species 02-HF and 0,-H20 is performed with unrestricted Hartree-Fock calculations. Geometries, electron density distributions, and relative energies for every stationary point are reported. Only one
In this article, a modification of a procedure proposed by Zirrilli et al. for solving nonlinear equations is presented. The method permits the computation of minima and saddle points of energy functionals. The Muller-Brown test potential and the quantum chemical description of some proton transfer