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The effect of correlation energy (MP2) on computed vibrational frequencies |
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| Authors: | D. Michalska B. Hess Andes Jr. L. J. Schaad |
| Abstract: | The IR frequencies of cyclopropene and methylenecyclopropene were computed with inclusion of correlation (MP2 /6-31G*). These along with those of ethylene obtained earlier by Pople were compared with SCF results (DZ + P). It was found that the MP 2 frequencies agreed better with experiment, but that the order of the bands remained the same as those computed without correlation. |
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