التفاصيل البيبلوغرافية
| العنوان: |
Sign of V6 term in internal rotation potential of acetaldehyde. Theory and experiment in harmony. |
| المؤلفون: |
Goodman, Lionel, Leszczynski, Jerzy, Kundu, Tapanendu |
| المصدر: |
Journal of Chemical Physics; 1/15/1994, Vol. 100 Issue 2, p1274, 4p |
| مصطلحات موضوعية: |
ACETALDEHYDE, MICROWAVE spectroscopy |
| مستخلص: |
The V6 term, regulating the shape of the internal rotation potential for a single rotor, has been predicted by ab initio theory for acetaldehyde. The internal rotation potential constants were computed by single point fourth order Mo\ller–Plesset (MP4) 6-311G(3df,2p) level theory for three models differing in molecular flexing motions using MP2 optimized molecular geometries. The negative sign of V6, established by microwave and infrared experiments, is predicted only by the fully relaxed model which includes out-of-plane wagging of the aldehyde hydrogen. This requires strong coupling of methyl torsional motion to the hydrogen wag. The predicted magnitude of V6 differs by only 4 cm-1 from the experimentally established value. [ABSTRACT FROM AUTHOR] |
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| قاعدة البيانات: |
Complementary Index |
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