A singular value decomposition of dynamical sensitivities provides insight into the relationship between a data set and the potential which is often not evident from the sensitivities of individual observables. An illustration is treated consisting of data sets drawn from reactive transition probabilities as a function of energy for the collinear H+H2 system. While the sensitivities of individual reactive transition probabilities to the two-dimensional potential are highly structured functions of the potential coordinates, a set of reactive transition probabilities is identified which collectively has localized sensitivity primarily to the saddle point region and secondarily to the slope along the H3 symmetric stretch line in the outer corner tunneling region and to the width of the barrier. Information of this type garnered from a principal component sensitivity analysis can be especially valuable when attempting to use dynamics data to refine potential surfaces.
|Original language||English (US)|
|Number of pages||6|
|Journal||Journal of Chemical Physics|
|State||Published - 1998|
All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry