Abstract
Calculations of rotation-vibration spectra of small molecules by direct solution of the nuclear motion Schrodinger equation are beginning to make a major impact in the area of experimental spectroscopy1. However, although the techniques used to solve these problems are now well developed, there are applications, even for three atom systems on a single potential energy surface, which present a formidable computational challenge. Such systems may possess 105 - 106 bound states.
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Mussa, H.Y., Tennyson, J., Noble, C.J., Allan, R.J. (1999). Molecular Rotation-Vibration Calculations using Massively Parallel Computers. In: Allan, R.J., Guest, M.F., Simpson, A.D., Henty, D.S., Nicole, D.A. (eds) High-Performance Computing. Springer, Boston, MA. https://doi.org/10.1007/978-1-4615-4873-7_33
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DOI: https://doi.org/10.1007/978-1-4615-4873-7_33
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