The collocation method for calculating vibrational bound states of molecular systems - with application to Ar-HCl

The ability of the collocation method to calculate vibrational bound states of molecules is investigated. The technique is simpler to implement than conventional variational methods; no integration over the basis functions is involved. We apply the method to the weakly bound complex Ar-HCl, a real multidimensional system of considerable physical interest, and find the procedure to be of equivalent accuracy to the corresponding variational approach at all times. This confirms the conclusions of our previous studies on one-dimensional test problems [W. Yang and A. C. Peet, Chem. Phys. Lett. 153, 98 (1988) ]. Both low lying and highly excited states are examined and the conclusions hold even for levels very close to the dissociation limit. A test of the wave functions obtained also finds these to be of good accuracy and very similar to the ones given by the variational procedure. © 1989 American Institute of Physics.

Duke Scholars

Author Weitao Yang Chemistry