Accurate Quantum Chemistry for Space and Ultimate Science

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Hydrogen clusters and its relative compounds are well known as the key molecules in space chemistry. Due to light hydrogen, however, the quantum effect of the nuclear motion cannot be ignored and the non-Born-Oppenheimer (non-BO) calculation should be essentially important in these systems. We extended the method for solving the Schroedinger equations to the non-BO calculations especially for accurately describing the electronic, vibrational, and rotational excited states, using hydrogen molecular ion as a target. We also proposed the analysis method to obtain the potential curve from the non-BO wave function. We also performed the very accurate calculations of the several hydrogen clusters on the BO approximation. The present study could establish a new basic theoretical method for space chemistry as an exploratory research and we will apply it to more complex hydrogen related compounds in near future to explore molecular evolution process in space.