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Ab initio calculations of potential energy

Ab initio Calculation of Potential Energy Surfaces where, for a closed-shell system... [Pg.9]

Because of the difficulties involved in ab initio calculations of potential-energy surfaces for reactions, it would be highly desirable to have a semiempirical method that gives reliable reaction PES results. The MNDO, AMI, and PM3 methods have been widely applied to calculate relevant portions of PESs for chemical reactions (often with inclusion of solvent effects) so as to elucidate reaction mechanisms and transition-state structures. [Pg.684]

Li, Q.-S., E. Zhang, W.-H. Eang, and J.-G Yu (2006), Probing mechanistic photochemistry of glyoxal in the gas phase by ab initio calculations of potential-energy surfaces and adiabatic and nonadiabatic rates, J. Chem. Phys., 124, 054324-1-054324-10. [Pg.1437]

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See also in sourсe #XX -- [ Pg.21 , Pg.68 , Pg.179 , Pg.180 , Pg.189 , Pg.191 ]



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