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KMID : 1059519970410030123
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Journal of the Korean Chemical Society
1997 Volume.41 No. 3 p.123 ~ p.129
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Reduced Mass Effects on the Ring Inversion Vibration of 1,3-Cyclohexadiene
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Choo Jae-Bum
Han Seong-Jun
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Abstract
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In order to consider the reduced mass effects on the out-of-plane ring inversion vibration of 1,3-CHD, the vector-based computer program has been written and the kinetic energy expansion function for the large amplitude ring inversion vibration has been calculated using this program. The structural parameters for the calculations have been determined from the ab initio HF/6-31G** calculation. The potential energy function for the out-of-plane ring inversion vibration of 1,3-CHD has been determined from the kinetic energy expansion function and previously reported low-frequency Raman data. The vibrational Hamiltonian calculation including kinetic energy expansion function made it possible to determine the more reliable out-of-plane potential energy function for the ring inversion of 1,3-CHD.
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KEYWORD
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