Application of the finite-difference boundary value method to the calculation of Born-Oppenheimer vibrational eigenenergies for the double-minimum E,F1Σg+ state of the hydrogen molecule

Donald G. Truhlar, William Daniel Tarara

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Abstract

The finite-difference boundary value method is applied to the calculation of Born-Oppenheimer vibrational energies and expectation values of R -2 for an excited state of H2. We estimate the accuracy attainable by this method, point out a systematic error in the previous calculations of Tobin and Hinze, and correct several unjustified statements in the literature. Finally we point out that there is a large uncertainty in the final results due to choice of interpolation scheme.

Original languageEnglish (US)
Pages (from-to)237-241
Number of pages5
JournalThe Journal of chemical physics
StatePublished - Dec 1 1975

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