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À propos de : Photodissociation of Acrylic Acid in the Gas Phase: An ab InitioStudy        

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  • Photodissociation of Acrylic Acid in the Gas Phase: An ab InitioStudy
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  • The potential energy profiles, governing the dissociation of acrylic acid (CH2CHCOOH) to CH3CH+ CO2, CH2CHOH + CO, CH2CH + COOH and CH2CHCO + OH in the ground as well as in the excitedsinglet and triplet states, have been determined using different ab initio quantum chemical methods with acorrelation-consistent atomic natural orbital basis set of cc-pVDZ. The most probable mechanism leading todifferent products is characterized on the basis of the obtained potential energy surfaces of the dissociationand the crossing points of the surfaces.
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