Potential Energy Surface Stability and Decay Mechanisms of Excited Tetrahydrogen H sub 4.
Final rept. 30 Sep 85-29 Sep 86,
NATIONAL HELLENIC RESEARCH FOUNDATION ATHENS (GREECE) THEORETICAL AND PHYSICAL CHEMISTRY INST
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As a first attempt to study the stability of the Trigonal Pyramidal Hydrogen C3V cluster we have used the MRD-CI method and a medium size basis set to calculate various sections of the potential energy surfaces of its ground and first excited states. We show that these correlate to the Potential energy states of the two hydrogen constituents. Finally, we report on the calculation of the diabatic matrix elements of the vibronic interaction in the region of avoided crossing which is crucial to the stability of tetragonal hydrogen ion.
- Atomic and Molecular Physics and Spectroscopy