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Computer software modelling MOPAC

A specialized MOPAC computer software package and, in particular, its PM3 quantum-chemical program has been successfully applied in calculations. The results of calculations have shown that both oxygen atoms form bonds with two more active carbon atoms of CP molecular cluster (so-called bridge model of adsorption). The total energy of system after a chemical adsorption at such active atoms is minimal. [Pg.124]

Structures of various dioxacarbenium and oxiranium intermediates were modeled using CAChe MOPAC molecular orbital software along with a Macintosh Ilci workstation. The conformations and energies of the structures were first computationally minimized and then the heats of formation were calculated. [Pg.85]

See other pages where Computer software modelling MOPAC is mentioned: [Pg.30]    [Pg.22]    [Pg.31]    [Pg.146]    [Pg.176]    [Pg.179]    [Pg.396]    [Pg.299]    [Pg.220]    [Pg.141]    [Pg.245]    [Pg.476]    [Pg.362]    [Pg.121]    [Pg.427]    [Pg.500]   
See also in sourсe #XX -- [ Pg.90 ]



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Computer software MOPAC

MOPAC

Modeling software

Software MOPAC

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