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Ground state energy, increase

Note Configuration Interaction significantly increases computing time. For calculations of ground-state energies, MINDO/3, MNDO, AMI, and PM3 methods may already include in their parameters some effects of Configuration Interaction. [Pg.120]

In contrast with protic solvents, which decrease the rates of SN2 reactions by lowering the ground-state energy of the nucleophile, polar aprotic solvents increase the rates of Sn2 reactions by raising the ground-state energy of the nucleophile. Acetonitrile (CH3CN), dimethylformamide ((Chy NCHO,... [Pg.370]

The size of the substituent R also influences the rate, with the rate increasing somewhat for both isomers as R becomes larger. It is believed that steric interactions with R are relieved as the C—O bond stretches. The rate acceleration reflects the higher ground state energy resulting from these steric interactions. [Pg.569]

Figure 2, together with Table 2, explains the fact that neither the shortened Si=Si bond length, with respect to Si-Si, nor the increased vibrational frequency is in contradiction to the above statement 3 because minimum and curvature of the ground state energy curve are hardly influenced by the avoided crossing. [Pg.83]


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See also in sourсe #XX -- [ Pg.31 , Pg.38 , Pg.52 , Pg.59 , Pg.68 ]




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Energy ground state

Ground energy

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