| Abstrakt: |
A novel, efficient, and accurate quantum method for the calculation of highly excited vibrational levels of triatomic molecules is presented. The method is particularly well suited for applications to ‘‘floppy’’ molecules, having large amplitude motion, on potential surfaces which may have more than one local minimum. The discrete variable representation (DVR) for the angular, bend coordinate is combined with the distributed (real) Gaussian basis (DGB) for the expansion of other, radial coordinates. The DGB is tailored to the potential, covering only those regions where V(r)
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