Laurie’s corrections

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]. 

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... 

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