Abstract
The methods for simulating nuclear dynamics presented in the previous chapters rely on a very fundamental constituent—the potential energy surface. Potential energy surfaces can be obtained from spectroscopic measurements on the basis of which analytic potential energy functions can be fitted. Infrared and Raman spectroscopy can be used to obtain the electronic ground state potential energy surface. Laser-induced fluorescence and absorption spectroscopy can be used to determine the potential energy surfaces of the excited states if the ground state is well characterized [1, 2]. However, for all but the smallest molecules, the determination of full-dimensional potential energy surfaces from spectroscopic measurements is a monumental task. On the other hand, methods of electronic structure calculation can readily be applied to this challenge.
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Kuhlman, T.S. (2013). Electronic Structure. In: The Non-Ergodic Nature of Internal Conversion. Springer Theses. Springer, Heidelberg. https://doi.org/10.1007/978-3-319-00386-3_6
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