Theoretical study of the CH(sub 2) + O photodissociation of formaldehyde adsorbed on the Ag(111) surface

Article Abstract:

The embedded cluster method combined with multireference configuration interaction (MRD-CI) procedure is employed for the study of photoinduced dissociation of a formaldehyde molecule adsorbed on the Ag(111) cluster that leads to the surface polymerization of H(sub 2)CO. It is demonstrated that the lowest state of the O + CH(sub 2) fragments on the Ag(111) surface is a closed-shell singlet.

Formaldehyde, Silver compounds

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Guanine crystals: a first principles study

Article Abstract:

The density functional theory studies of guanine in the solid state condensed in guanine monohydrate crystals is presented. The findings provide insight into the basic ground state characteristics, dynamic properties, and the electronic structure of guanine crystals.

Biological Product (except Diagnostic) Manufacturing, Drugs, Guanine, Observations, X-rays, X-ray diffraction, Hydrogen bonding, Hydrogen bonds, Structure

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Methyl chloride adsorption on Si(001)-electronic structure

Article Abstract:

The first-principles calculations are used to measure the adsorption of methyl chloride (CH3Cl) on Si(001) surfaces. The electronic bond structures suggest the remarkable influence of the adsorption geometries on the surface states.

Methyl Chloride, Chloromethane, Properties

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