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[ÇóÖú] ÇóÖú1-dimensional hindered rotor approximation Ïà¹ØÎÊÌ⣡

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1.1-dimensional hindered rotor approximation ºÍMultidimensional methods µ½µ×ÊÇʲôÀíÂÛ£¬ÓÃÀ´×öʲô£¿
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Dear Authors,
Below I expand briefly on the points I made in my reviews. I include some references on the
subject that in my personal opinion are good and hopefully helpful. There is a wide literature
available on the issue of torsional motion in molecules, so I encourage you to supplement my list
by articles that seem most instructive to you.
My main complaint is that, the paper treats and describes different conformers as separate
chemical species. Whether that is a valid assumption is not shown in the paper. Judging from
your results, it does not seem to be the case. There are many approaches to include different
conformers (multiple structures) in the partition function or density of states calculation and to
capture the transition between harmonic oscillator and free rotor as a function of T.
By ¡°multistructural¡±, I mean approximations that take into account the fact that a molecule
samples region of phase space that can include more than one conformational minimum (all
methods mentioned below would fall into this category).
By ¡°1D¡± method I mean separable 1-dimensional hindered rotor approximation.
Approximations for treating the high-amplitude rovibrational motions in molecules and their
references include:
MS-LH1,2,3
Multistructural locally harmonic approximation that expresses the partition function as a sum over
the contributions from all the known conformers as calculated using the harmonic oscillator
formula.
1-dimensional hindered rotor approximation4,5,6,7,8
This approximation assumes that the vibrations/rotations along different bonds are well described
by separate 1-dimensional potentials. These potentials are obtained from electronic structure
calculations as partial optimizations along each of the torsional coordinates. This also assumes
that normal mode frequencies can be assigned to torsional motions (this is easier to fulfill for
small molecules, but may be also true for the molecules studied in this paper).
Here is a nice paper on the accuracy of such approaches: 9
Multidimensional methods
interpolate the conformational potential energy surface from the known points on the
conformational energy surface. These approaches include:
• MS-T(U) (for uncoupled)1 and MS-T(C) (¡°coupled¡±)10 methods that use the user-provided
information on conformational minima,
• two-dimensional coupled treatment of Fernandes-Ramos11
• multidimentional treatment based on the potential energy surface provided on a
multidimensional grid12
Many examples of use of these methods in the rate constant calculations are available in the
literature.13,2,14
With one exception, the above approximations are implemented in Sample Text
I hope this helps.
With kind regards,
Bibliography:
1 J. Zheng, T. Yu, E. Papajak, I.M. Alecu, S.L. Mielke, and D.G. Truhlar, Phys. Chem. Chem.
Phys. 13, 10885 (2011).
2 X. Xu, E. Papajak, J. Zheng, and D.G. Truhlar, Phys. Chem. Chem. Phys. 14, 4204 (2012).
3 R. Meana-Pañeda and A. Fern¨¢ndez-Ramos, J. Am. Chem. Soc. 134, 346 (2012).
4 P.Y. Ayala and B.H. Schlegel, Journal of Chemical Physics 108, 2314 (1998).
5 B.A. Ellingson, V.A. Lynch, S.L. Mielke, and D.G. Truhlar, J. Chem. Phys. 125, 084305 (2006).
6 Y.-Y. Chuang and D.G. Truhlar, J. Chem. Phys. 112, 1221 (2008).
7 K.S. Pitzer, J. Chem. Phys. 10, 428 (1942).
8 K.S. Pitzer, J. Chem. Phys. 14, 239 (1946).
9 C.Y. Lin, E.I. Izgorodina, and M.L. Coote, J. Phys. Chem. A 112, 1956 (2008).
10 J. Zheng and D.G. Truhlar, Journal of Chemical Physics 9, 2875 (2013).
11 A. Fern¨¢ndez-Ramos, J. Chem. Phys. 138, 134112 (2013).
12 Y. Georgievskii, J.A. Miller, M.P. Burke, and S.J. Klippenstein, J. Phys. Chem. A 117, 12146
(2013).
13 T. Yu, J. Zheng, and D.G. Truhlar, Chem. Sci. 2, 2199 (2011).
14 J. Zheng, R. Meana-Pañeda, and D.G. Truhlar, J. Am. Chem. Soc. 140320120118003 (2014).
15 J. Zheng, S.L. Mielke, K.L. Clarkson, and D.G. Truhlar, Computer Physics Communications
183, 1803 (2012).
16 J. Zheng, R. Meana-Pañeda, and D.G. Truhlar, Computer Physics Communications 184, 2032
(2013).
17 S.J. Klippenstein, A.F. Wagner, S. Robertson, R.C. Dunbar, D.M. Wardlaw, VARIFLEX,
Version 1.0, A Chemical Kinetics Computer Program, Argonne National Laboratory, 1999
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