Potential surfaces for chemical reactions investigated by accurate quantum chemical methods

• The main object of the thesis is the investigation of mechanisms for some inorganic and metallo-organic reactions by means of accurate multiconfigurational SCF and configuration interaction calculations. Stepwise dissociation of diimide into N2+H2 is found to be slightly preferred before a concerted mechanism. The nucleophilic substitution of hydride on silane proceeds without barrier, but the intermediate SiH5-  does not easily dissociate into SiH3-+H2. Instead, the preferred mechanism for proton transfer is by direct hydride attack along an Si-H bond.Barriers for the addition of methane and ethane to nickel are found to be much larger than what was found earlier for hydrogen. In contrast to nickel, the palladium atom only weakens the H-H bond, and does not break it. Water ligands stabilize the 4d95s configuration of palladium and in (H2o)2PdH2 the H-H bond is completely broken. 

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NATURVETENSKAP  -- Kemi (hsv//swe)

NATURAL SCIENCES  -- Chemical Sciences (hsv//eng)

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