Potential Energy Surfaces and Stability of High Energy Content Excited Bound Clusters
NATIONAL HELLENIC RESEARCH FOUNDATION ATHENS (GREECE) THEORETICAL AND PHYSICAL CHEMISTRY INST
Pagination or Media Count:
Our work moved along three directions whose choice was made in order to increase our understanding of the concepts of molecular energy content and stability. The direction involved first the computation of accurate adiabatic potential energy surfaces PES and vibrational analysis of high energy content clusters in ground and excited states in geometries of intramolecular charge transfer which give rise to closely avoided regions. These geometries are predicted a priori according to our published maximum ionicity in the excited state MIES theory. Keywords Bound excited states, Tetrahydrogen, Ionic clusters.
- Atomic and Molecular Physics and Spectroscopy