The anharmonic effect study of coupled Morse oscillators for the unimolecular reaction |
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| Authors: | Li Yao Sheng-Hsien Lin |
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| Institution: | (1) Department of Physics, Dalian Maritime University, Dalian, 116026, China;(2) Institute of Atomic and Molecular Sciences, Academia Sinica, Taipei, 10764, China;(3) Department of Applied Chemistry and Institute of Molecular Sciences, Chiao-Tung University, Hsinchu, 30051, Taiwan, China |
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| Abstract: | The importance of anharmonic effect in dissociation of molecular systems especially clusters has been noted. In this paper, we shall study the effect of coupled anharmonic oscillator of the standard bilinear form (SBF) Morse oscillator (MO) potential on unimolecular reaction. We shall use the systematic theoretical approach, YL method, proposed by Yao and Lin (YAO L, et. al. J Phys Chem A, 2007, 111(29): 6722-6729), which can evaluate anharmonic effects on the rate constants based on the transition state theory. In treating the anharmonic effect with the Morse oscillator potential on unimolecular reactions under collision-free conditions by using the RRKM (Rice-Ramsperger-Kassel-Marcus) theory, the in-verse Laplace transformation of the partition functions was used to obtain the total amount of state and density of state by using the first-order and the second-order approximations of the saddle-point method. To demonstrate the anharmonic effect of the SBF Morse model, we choose some model systems and a real reaction as examples. |
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| Keywords: | anharmonic effect standard bilinear form Morse oscillator rate constant RRKM theory |
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