Origin of the transition state on the free energy surface: Intramolecular proton transfer reaction of glycine in aqueous solution

Journal of Physical Chemistry A

Volumn 102, Issue 42, 1998, Pages 8202-8208

  Nagaoka, Masataka ^a   Okuyama Yoshida, Naoto ^a,c   Yamabe, Tokio ^b  

^a INSTITUTE FOR FUNDAMENTAL CHEMISTRY   (Japan)

^b KYOTO UNIVERSITY   (Japan)

^c DAICEL CORPORATION   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 11644322114     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp982534g     Document Type: Article

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70. In eq 3.1, assuming that the internal degrees of freedom are quantized because of their high vibrational frequencies, we have dealt with only the zero-point vibrational energy and the contributions of vibrational partition functions. The further quantum mechanical treatment for the tunneling and mode quantization effects has been disccussed by Voth et al., employing the path integral approach. (a) Voth, G. A.; Chandler, D.; Miller, W. H. J. Phys. Chem. 1989, 93, 7009. (b) Li, D.; Voth, G. A. J. Phys. Chem. 1991, 95, 10425. (c) Voth, G. A. J. Phys. Chem. 1993, 97, 8365.
71. In eq 3.1, assuming that the internal degrees of freedom are quantized because of their high vibrational frequencies, we have dealt with only the zero-point vibrational energy and the contributions of vibrational partition functions. The further quantum mechanical treatment for the tunneling and mode quantization effects has been disccussed by Voth et al., employing the path integral approach. (a) Voth, G. A.; Chandler, D.; Miller, W. H. J. Phys. Chem. 1989, 93, 7009. (b) Li, D.; Voth, G. A. J. Phys. Chem. 1991, 95, 10425. (c) Voth, G. A. J. Phys. Chem. 1993, 97, 8365.
72. In eq 3.1, assuming that the internal degrees of freedom are quantized because of their high vibrational frequencies, we have dealt with only the zero-point vibrational energy and the contributions of vibrational partition functions. The further quantum mechanical treatment for the tunneling and mode quantization effects has been disccussed by Voth et al., employing the path integral approach. (a) Voth, G. A.; Chandler, D.; Miller, W. H. J. Phys. Chem. 1989, 93, 7009. (b) Li, D.; Voth, G. A. J. Phys. Chem. 1991, 95, 10425. (c) Voth, G. A. J. Phys. Chem. 1993, 97, 8365.
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