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The adiabatic approximation

✍ Scribed by Nicholas C. Handy; Aaron M. Lee

Publisher
Elsevier Science
Year
1996
Tongue
English
Weight
384 KB
Volume
252
Category
Article
ISSN
0009-2614

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✦ Synopsis

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 diatomic molecules. We also confirm that it is important to use appropriate atomic masses, rather than nuclear masses.

πŸ“œ SIMILAR VOLUMES

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