𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Stochastic search for isomers on a quantum mechanical surface

✍ Scribed by Martin Saunders

Publisher
John Wiley and Sons
Year
2004
Tongue
English
Weight
95 KB
Volume
25
Category
Article
ISSN
0192-8651

No coin nor oath required. For personal study only.

✦ Synopsis

In studying molecules with unusual bonding and structures, it is desirable to be able to find all the isomers that are minima on the energy surface. A stochastic search procedure is described for seeking all the isomers on a surface defined by quantum mechanical calculations involving random kicks followed by optimization. It has been applied to searching for singlet structures for C6 using the restricted Hartree-Fock/6-311G basis set. In addition to the linear chain and ring previously investigated, 11 additional structures (A-K) were located at this level. These provide a basis for discussing qualitative bonding motifs for this carbon cluster. The application of a similar idea to searching for transition states is discussed.

πŸ“œ SIMILAR VOLUMES

A quantum-mechanical test for a LiHCl se
A quantum-mechanical test for a LiHCl semi-empirical surface
✍ L. Ciccarelli; E. Garcia; A. LaganΓ  πŸ“‚ Article πŸ“… 1985 πŸ› Elsevier Science 🌐 English βš– 450 KB

A study or ihe Li-kCIH colEnear reaction has been carried OUL on a semi-empirical surrace in order to assess the suiiability ol this polentiai energy surface for further quantum-mechanical calculskions and Lo investiga;lle the reactive dynamics OF an nsymmewic exchange of a heavy atom.

Quantum mechanical treatment for the dif
Quantum mechanical treatment for the diffusion process of a hydrogen atom on the amorphous water ice surface
✍ Junko Takahashi; Masataka Nagaoka; Koichi Masuda πŸ“‚ Article πŸ“… 1998 πŸ› John Wiley and Sons 🌐 English βš– 301 KB πŸ‘ 2 views

The diffusion process of a hydrogen atom on the amorphous water ice Ε½ . surface was investigated under very low temperature conditions 10 and 70 K using both classical and quantum approaches. The model amorphous water ice slab was Ε½ . prepared by the classical molecular dynamics MD simulation under