Computation of the energy levels of large-amplitude low-frequency vibrations. Comparison of the prediagonalized harmonic basis and the prediagonalized distributed Gaussian basis Academic Article uri icon

abstract

  • The formalism involved in the solution of the Schrdinger equation for two-dimensional vibrational potential energy surfaces for large-amplitude low-frequency motions is reviewed. The performance of two different bases, the prediagonalized harmonic basis (PHB) and the prediagonalized distributed Gaussian basis (PDGB), is investigated. The calculated energy levels obtained with the two basis sets are in excellent agreement with one another. 2001 Elsevier Science B.V. All rights reserved.

published proceedings

  • JOURNAL OF MOLECULAR STRUCTURE

author list (cited authors)

  • Meinander, N., & Laane, J.

citation count

  • 22

publication date

  • July 2001