Pitzer Inertias
by Bryan Wong
28 Aug 2007
(Updated 28 Aug 2007)
MATLAB codes to calculate effective Pitzer inertias for internal rotation
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| File Information |
| Description |
This is a complete set of MATLAB codes for calculating effective Pitzer inertias for large amplitude torsions. Specific examples included in the zip file were taken from the publication by Bryan M. Wong, Ryan L. Thom, and Robert W. Field in The Journal of Physical Chemistry A 110, 7406 - 7413 (2006). The values outputted by I_Pitzer correspond to the Pitzer inertias depicted in Figure 1 (a-f) of the aforementioned publication. |
| MATLAB release |
MATLAB 7.0.1 (R14SP1)
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