Calculation of two-dimensional vibrational potential energy surfaces utilizing prediagonalized basis sets and Van Vleck perturbation methods Academic Article uri icon

abstract

  • This work reviews the development of the vibrational Hamiltonian from fundamental principles and elaborates on the theoretical calculation of kinetic and potential energy functions for two interacting vibrations. Detailed procedures for determining kinetic energy expansions and energy levels using prediagonalized basis functions are presented. The necessary matrix elements are tabulated. The utility of the Van Vleck transformation method for facilitating the calculation of two-dimensional potential energy surfaces is demonstrated. © 1985 American Chemical Society.

author list (cited authors)

  • Harthcock, M. A., & Laane, J.

citation count

  • 90

publication date

  • September 1985