CALCULATION OF TWO-DIMENSIONAL VIBRATIONAL POTENTIAL-ENERGY SURFACES UTILIZING PREDIAGONALIZED BASIS-SETS AND VANVLECK PERTURBATION-METHODS Academic Article

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.

authors

• Laane, Jaan

published proceedings

• JOURNAL OF PHYSICAL CHEMISTRY

author list (cited authors)

• HARTHCOCK, M. A., & LAANE, J.

citation count

• 97

complete list of authors

• HARTHCOCK, MA||LAANE, J

publication date

• September 1985

publisher

• American Chemical Society (ACS)  Publisher

published in

• The Journal of physical chemistry  Journal

Digital Object Identifier (DOI)

• 10.1021/j100266a017

start page

• 4231

end page

• 4240

volume

• 89

issue

• 20

URL

• http://dx.doi.org/10.1021/j100266a017