Abstract
The structure of cyclobutadiene in the ground 1A9 state and the lowest excited 3B1g, 1A1g, and 1B1g, states are investigated by means of a direct, step-restricted, second order MCSCF method. The barrier height for interconversion between the rectangular forms of the ground state minima is predicted to be 6.2kcal/mol and the singlet-triplet state separation at the ground state square confirmation is predicted to be 9.7 kcal/mol. All investigated excited states are fond to have square equilibrium geometry the and adiabatic transition energy to the 1A1g, state is predicted to be lower than that to the 1B1g, state.
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