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Bond angles computational procedures

The prediction of mK for a given molecule requires an a priori estimation of the principal polarizabilities, 6X, b2, and b3 and a knowledge of the components of the resultant dipole moment along the principal axial directions these quantities are then united via equations (26), (27), and (30) to yield the mK sought. Computational procedures are as outlined by Le Fevre and Le Fevre (1960) and described in detail by Eckert and Le Fevre (1962a). Cartesian axes (X, Y, and Z) are arbitrarily set up within the frame-work of the three-dimensional structure to be examined, and the angles made by each bond with X, Y, and Z calculated (or measured by hand, in which case the models introduced by Barton. [Pg.54]

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See also in sourсe #XX -- [ Pg.3 , Pg.4 ]



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Computational procedures

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