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- W2480497941 abstract "Publisher Summary This chapter describes the concepts of perturbation, orbital interaction, orbital mixing, and orbital occupation work at all levels of electronic structure. These qualitative concepts provide a conceptual framework in which to rationalize experimental/theoretical observations and to generate qualitative predictions. An important role of an electronic structure theory is to provide quantitative predictions. In this role theoretical predictions require developments of efficient programs for theoretical computations. Another important role of an electronic structure theory is to provide a conceptual framework in which to think and organize. In this role, the theoretical predictions need not be quantitative but should provide a bias toward correct thinking about further experimental and theoretical studies. When combined with the ideas of symmetry and overlap, the concepts of perturbation, orbital interaction, orbital mixing, and orbital occupation have been indispensable not only in understanding structure – property relationships in various chemical compounds but also in interpreting results of electronic structure calculations. These qualitative concepts work at all levels of electronic structure descriptions from one-electron theory neglecting self-consistent-field adjustments of orbitals to theories including electron correlation and to those including relativistic effects." @default.
- W2480497941 created "2016-08-23" @default.
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- W2480497941 date "2005-01-01" @default.
- W2480497941 modified "2023-10-18" @default.
- W2480497941 title "Concepts of perturbation, orbital interaction, orbital mixing and orbital occupation" @default.
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- W2480497941 doi "https://doi.org/10.1016/b978-044451719-7/50069-x" @default.
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