Neural networks as a tool for compact representation of ab initio molecular potential energy surfaces

Resonance Raman spectroscopy as a test o

Resonance Raman spectroscopy as a test of ab initio methods for the computation of molecular potential energy surfaces

✍ Bruce S. Hudson; Laura M. Markham 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 358 KB 👁 2 views

The use of ab initio quantum chemical methods to aid in the interpretation of resonance Raman spectra is illustrated with examples where the resonant electronic absorption spectra are unstructured. In such cases only the gradient of the excited electronic state potential energy surface at the ground