The solution of coupled Schrödinger equations using an extrapolation method.

Details The solution of coupled Schrödinger equations using an extrapolation method. The solution of coupled Schrödinger equations using an extrapolation method.

Jun 1992

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=1992jqsrt..47..505g&link_type=abstract

Journal of Quantitative Spectroscopy and Radiative Transfer, vol. 47, issue 6, pp. 505-513

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Scientific paper

The authors apply extrapolation to the limit in a finite-difference method to solve a system of coupled Schrödinger equations. This combination results in a method that only requires knowledge of the potential energy functions for the system. This numerical procedure has several distinct advantages over the more conventional methods such as Numerov's method or the method of finite differences without extrapolation. The authors solve the coupled Schrödinger equation for the X2Π state of OH. The algorithm results in term values that agree with experimentally-derived values within 6 parts in 104. The calculated wavefunctions are compared indirectly through experimentally-derived rotational constants and are found to be accurate to better than 3 parts in 103. A comparison of the authors' method with another numerical method shows results agreeing within 1 part in 104.

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