Monte Carlo ab initio simulation of the absorption spectrum of Na4
β Scribed by Romuald Poteau; Daniel Maynau; Fernand Spiegelmann
- Publisher
- Elsevier Science
- Year
- 1993
- Tongue
- English
- Weight
- 845 KB
- Volume
- 175
- Category
- Article
- ISSN
- 0301-0104
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π SIMILAR VOLUMES
The vertical spectra for excited states of the Na4 cluster in its rhombus geometry and in its distorted tetrahedron geometry have been determined by ab initio large-scale Cl methods. The excitation energies of optically allowed states for the rhombic structure are in good agreement with the spectros
We performed a simulation of a cluster of five water molecules at 300 K using an ab initio potential. In our first study, the interactions were calculated at the U Ε½ . HartreeαFock level using a 6-31G basis set. A parallel big move hybrid Monte Carlo algorithm was used to conduct this modeling. We c