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

Publication ,  Journal Article
Peet, AC; Yang, W
Published in: The Journal of Chemical Physics
January 1, 1989

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

Published In

The Journal of Chemical Physics

DOI

ISSN

0021-9606

Publication Date

January 1, 1989

Volume

90

Issue

3

Start / End Page

1746 / 1751

Related Subject Headings

  • Chemical Physics
  • 51 Physical sciences
  • 40 Engineering
  • 34 Chemical sciences
  • 09 Engineering
  • 03 Chemical Sciences
  • 02 Physical Sciences
 

Citation

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Peet, A. C., & Yang, W. (1989). The collocation method for calculating vibrational bound states of molecular systems - with application to Ar-HCl. The Journal of Chemical Physics, 90(3), 1746–1751. https://doi.org/10.1063/1.456068
Peet, A. C., and W. Yang. “The collocation method for calculating vibrational bound states of molecular systems - with application to Ar-HCl.” The Journal of Chemical Physics 90, no. 3 (January 1, 1989): 1746–51. https://doi.org/10.1063/1.456068.
Peet AC, Yang W. The collocation method for calculating vibrational bound states of molecular systems - with application to Ar-HCl. The Journal of Chemical Physics. 1989 Jan 1;90(3):1746–51.
Peet, A. C., and W. Yang. “The collocation method for calculating vibrational bound states of molecular systems - with application to Ar-HCl.” The Journal of Chemical Physics, vol. 90, no. 3, Jan. 1989, pp. 1746–51. Scopus, doi:10.1063/1.456068.
Peet AC, Yang W. The collocation method for calculating vibrational bound states of molecular systems - with application to Ar-HCl. The Journal of Chemical Physics. 1989 Jan 1;90(3):1746–1751.

Published In

The Journal of Chemical Physics

DOI

ISSN

0021-9606

Publication Date

January 1, 1989

Volume

90

Issue

3

Start / End Page

1746 / 1751

Related Subject Headings

  • Chemical Physics
  • 51 Physical sciences
  • 40 Engineering
  • 34 Chemical sciences
  • 09 Engineering
  • 03 Chemical Sciences
  • 02 Physical Sciences