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Properties of New Materials Relevant to Energy and Fuel Research.
Final rept. 30 Sep 91-29 Jun 94,
NATIONAL HELLENIC RESEARCH FOUNDATION ATHENS (GREECE) THEORETICAL AND PHYSICA L CHEMISTRY INST
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The work represents a contribution toward the quantitative understanding of certain energy trapping and release processes of the molecular level for novel compounds. In particular, it has dealt via advanced computations with questions of formation, properties as equilibrium and at transition states, and of spontaneous or laser-induced fragmentation of unusual molecules existing because of local minima on repulsive surfaces. Such molecules are a number of new nonclassical hydrogen complexes e.g. OBeH2, F3AlH2, F4Mg2 H2. For diatomic volcanic and excimer states, newly developed ab initio computational methods were applied for obtaining the time-dependent probabilities for a number of multiphoton dissociation and excitation processes. jg
APPROVED FOR PUBLIC RELEASE