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 language||English (US)|
|Number of pages||5|
|Journal||The Journal of chemical physics|
|State||Published - Dec 1 1975|