The adiabatic approximation
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Nicholas C. Handy; Aaron M. Lee
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Article
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1996
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Elsevier Science
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English
β 384 KB
Now that ab initio quantum chemistry is capable of calculating vibrational frequencies ' to an accuracy of a few cm-1 ,, it becomes interesting to examine the magnitude of small contributions. We examine the magnitude of the diagonal Born-Oppenheimer correction on the bondlengths and frequencies of