Laurie correction

Laurie corrections would be applied by calculating the initial values P m(j)(0> for shorter X-D bonds. From the preparation of the P(s) and from Eq. 66 it follows that the P iii(j) are indirect functions of the internal coordinates S, via the Cartesian... 

The Laurie corrections are applied by defining the effective XH distance r XH) as... 

TABLE 7 Comparison of Selected Bond Distances and Bond Angles of 2-Chloro-propane Calculated before and after the Laurie Correction to the Rotational Constants0... 

While the basic assumption of identical geometry for parent species and iso-topomers is generally a good one, deuterated X-H bonds make an exception because the relative mass change is so large and the X-D bond so much shorter that noticeable errors would occur in any of the presented methods if the bond shortening upon deuteration remained uncorrected. The required corrections have become known as Laurie s corrections [6, 22]. 

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