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Molecular-based axis system

D reduced local mode DMSs of PH3. He et al. [63] reported reduced (3 dimensional) DMSs of PH3 computed by Density Functional Theory (DFT) using the B3LYP/6-311 + - - G(3df,2pd) level of theory. They considered the dependence of the dipole moment on the internuclear distances only, ignoring the bending motion. In order to represent the DMSs analytically three different forms were used, all based on the so-called Molecular Bond (MB) representation [6, 63-66] and principal axis systems (PAS). In the MB representation the dipole moment vector Jx is projected as... [Pg.199]

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See also in sourсe #XX -- [ Pg.361 ]



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