Abstract
So far, the emphasis has been placed heavily on the computation of the wavefunctions and energies of molecular stationary states — with or without the inclusion of nuclear-motion effects. But what do we do with such information? Obviously we should ask how it may be used in the discussion of a very wide range of molecular properties, ranging from the fine and hyperfine structure of electronic energy levels (as revealed in ESR and NMR) to the properties that determine chemical reactivity and intermolecular forces — including of course the possible presence of an electromagnetic field and the phenomena of emission and absorption of radiation. In principle, once we have the free-molecule wavefunctions, it is possible to embark on a discussion of all such phenomena.
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© 1992 Springer Science+Business Media New York
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McWeeny, R. (1992). Molecular Properties. In: Wilson, S., Diercksen, G.H.F. (eds) Methods in Computational Molecular Physics. NATO ASI Series, vol 293. Springer, Boston, MA. https://doi.org/10.1007/978-1-4615-7419-4_14
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DOI: https://doi.org/10.1007/978-1-4615-7419-4_14
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