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- W71178908 abstract "Potential energy surfaces of systems consisting of several to over ten atoms can now be efficiently probed in the ab initio molecular orbital theory by the aid of the energy gradient method. Fully optimized equilibrium and transition state geometries and normal coordinates are easily determined. The important region of a potential energy surface is represented by the intrinsic reaction coordinate. Its curvature properties are related to the energy partitioning in the course of chemical reactions. The gradient method is also applicable to systems containing heavy atoms under the effective core potential approximation. Exmaples shown include (1) vibrational spectra and normal coordinates, (2) unimolecular reaction of CH2=CHF and CH3-CH2F, (3) photochemical ring opening paths of azirine, (4) nucleophilic substitution reaction in gas phase and cluster, (5) vibrationally ielastic scattering in Li++CO2, (6) transition state of oxidative addition reaction Pt(PH3)2 + H2 → Pt (H)2 (PH3)2, (7) trans effect and ligand substitution reaction of PtCl2(NH3)2, and (8) energy gradient in the Xα method and its application to chemisorption." @default.
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- W71178908 date "1982-01-01" @default.
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- W71178908 title "MOLECULAR STRUCTURES AND REACTION MECHANISMS AS STUDIED BY THE AB INITIO ENERGY GRADIENT METHOD" @default.
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- W71178908 doi "https://doi.org/10.1016/b978-0-08-026220-8.50017-8" @default.
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