Effects of the close approach of potential curves in photoabsorption by diatomic molecules. I - Theory and computational procedures

Details Effects of the close approach of potential curves in photoabsorption by diatomic molecules. I - Theory and computational procedures Effects of the close approach of potential curves in photoabsorption by diatomic molecules. I - Theory and computational procedures

Jul 1987

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=1987jqsrt..38....9t&link_type=abstract

Journal of Quantitative Spectroscopy and Radiative Transfer (ISSN 0022-4073), vol. 38, July 1987, p. 9-18.

Computer Science

Numerical Analysis

29

Born-Oppenheimer Approximation, Diatomic Molecules, Photoabsorption, Rydberg Series, Schroedinger Equation, Schumann-Runge Bands, Absorption Cross Sections, Eigenvectors, Molecular Energy Levels, Numerical Analysis

Scientific paper

A procedure is given for the calculation of continuum photoabsorption cross sections of diatomic molecules in a spectral region corresponding to the avoided crossing of molecular potentials. The technique involves the simultaneous solution of coupled Schroedinger equations; the numerical procedures adopted for their solution are outlined. Results of calculations using simple analytic potentials similar to those of the B 3Sigma(- u) and E 3Sigma(- u) states of oxygen are presented. It was found that nonadiabatic effects are significant as much as 1 eV below the crossing energy.

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