Interpolation of diabatic potential energy surfaces
A new method were developed for constructing diabatic potential energy matrices from ab initio quantum chemistry data. The method is tested by comparison with an analytic model for the two lowest energy states of H 3. It was observed that if the ADT angle are supplied directly, the interpolation for the diabatic potential energy matrix coverges easily. The result shows that the interpolated potential energy surface (PES) coverage, with respect to data set size, give sufficiently accurate value...[Show more]
|Collections||ANU Research Publications|
|Source:||Journal of Chemical Physics|
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