A new method for the gradient of the CI adiabatic potential using an exact analytical formula has been developed-Some dynamxal aspects of formaldehyde are investigated as a prehninary exampie of the application of this me&ad.
โฆ LIBER โฆ
Stilbene isomerization dynamics on multidimensional potential energy surface. Molecular dynamics simulation
โ Scribed by Valentin D. Vachev; John H. Frederick; Boris A. Grishanin; Victor N. Zadkov; Nikolai I. Koroteev
- Publisher
- Elsevier Science
- Year
- 1993
- Tongue
- English
- Weight
- 756 KB
- Volume
- 215
- Category
- Article
- ISSN
- 0009-2614
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## Abstract The adsorption properties of oxalic acid molecules on the surface of hexagonal ice are investigated by means of molecular dynamics simulations performed at tropospheric temperatures. Although the oxalic acidโwater interaction is strong at low coverage, due to the possible formation of a