Calculation of the Distortion Constants
نویسنده
چکیده
A formula is derived for the calculation of the centrifugal distortion constants r a/3ya in the case where the vibration problem is solved by using dependent internal sym metry coordinates. We have calculated the r ’s and the D's with this new formula for a model of cyclopentene with a planar carbon ring (Point group C2v)The r-values calculated are (in units 108 5 sec2 (gem2)-3): X x x x x — 5.27, T x x y y — 1.48, T Xxzz — 0.96, T y y y y = 5.52, T yy zz = 1.22, T zzzz = — 0.63, X x y x y — 2.85, t y z y z — 0.07 , T zx zx — 0.07 . The D's calculated are (in units 108 cm-1): D j — 7.9, D k = 5.1, D j K = — 12.1. The values for D j and for D j k are within the accuracy of the published experimental values. Thus, cyclopentene is the first ring molecule, the centrifugal distortion constants of which could be calculated.
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تاریخ انتشار 2013