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- W2061419305 abstract "The mechanism of intramolecular vibrational energy redistribution (IVR) in the vibrationally excited chloroform (CHCl3) has been studied theoretically. An analytic form of potential energy function was constructed with the aid of quadratic and cubic force constants calculated by ab initio MO method. Classical trajectory methods were applied to simulate the IVR process from the high CH stretch overtone states and the results were analyzed in terms of the moments of energy in each vibrational mode. The overtone absorption line shapes were also calculated. The results obtained are summarized as follows: (1) The IVR process is characterized by the two different time scales. The energy transfer from the CH stretch to the CH bend occurs rapidly, while it takes a longer time to complete the energy flow into the low frequency CCl vibrations. (2) There is a discontinuous transition of the mechanism of IVR between v=3 and 5. Above v=5, the energy in the CCl vibrations increases monotonically and the distribution in each mode can be represented by a simple exponential form, while the amount of energy transferred into the CCl modes is negligibly small for v=1–3." @default.
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- W2061419305 date "1985-08-01" @default.
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- W2061419305 title "Intramolecular vibrational energy redistribution in CHCl3: A theoretical analysis" @default.
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- W2061419305 doi "https://doi.org/10.1063/1.449471" @default.
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